sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide

C87H105N10NaO15S2 — CID 157430592

IUPACsodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide
SMILESC=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.C=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.[Na+].[OH-]
InChIInChI=1S/C44H53N5O7S.C43H51N5O7S.Na.H2O/c1-4-5-21-45-40(50)29-49-39-28-33(44(52)55-2)15-19-37(39)42(31-10-7-6-8-11-31)43(49)32-13-17-36(18-14-32)56-30-34-27-35(48-22-9-12-41(48)51)16-20-38(34)46-23-25-47(26-24-46)57(3,53)54;1-3-4-20-44-39(49)28-48-38-27-32(43(51)52)14-18-36(38)41(30-9-6-5-7-10-30)42(48)31-12-16-35(17-13-31)55-29-33-26-34(47-21-8-11-40(47)50)15-19-37(33)45-22-24-46(25-23-45)56(2,53)54;;/h4,13-20,27-28,31H,1,5-12,21-26,29-30H2,2-3H3,(H,45,50);3,12-19,26-27,30H,1,4-11,20-25,28-29H2,2H3,(H,44,49)(H,51,52);;1H2/q;;+1;/p-1
InChIKeyBQMGQBLXNFXZAI-UHFFFAOYSA-M
MW1617.98 g/mol
LogP9.98
Rot. Bonds28

About sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide

sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide (PubChem CID 157430592) has the molecular formula C87H105N10NaO15S2 and a molecular weight of 1617.98 g/mol. Its IUPAC name is sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide
PubChem CID157430592
Molecular FormulaC87H105N10NaO15S2
Molecular Weight1617.98 g/mol
Exact Mass1616.71
IUPAC Namesodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide
SMILESC=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.C=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.[Na+].[OH-]
InChIInChI=1S/C44H53N5O7S.C43H51N5O7S.Na.H2O/c1-4-5-21-45-40(50)29-49-39-28-33(44(52)55-2)15-19-37(39)42(31-10-7-6-8-11-31)43(49)32-13-17-36(18-14-32)56-30-34-27-35(48-22-9-12-41(48)51)16-20-38(34)46-23-25-47(26-24-46)57(3,53)54;1-3-4-20-44-39(49)28-48-38-27-32(43(51)52)14-18-36(38)41(30-9-6-5-7-10-30)42(48)31-12-16-35(17-13-31)55-29-33-26-34(47-21-8-11-40(47)50)15-19-37(33)45-22-24-46(25-23-45)56(2,53)54;;/h4,13-20,27-28,31H,1,5-12,21-26,29-30H2,2-3H3,(H,45,50);3,12-19,26-27,30H,1,4-11,20-25,28-29H2,2H3,(H,44,49)(H,51,52);;1H2/q;;+1;/p-1
InChIKeyBQMGQBLXNFXZAI-UHFFFAOYSA-M
XLogP9.98
TPSA301.98 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.98
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Cyclohexyl-1-methyl-2-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid
CID 16729594
(7Z)-18-[4-[[5-amino-2-(4-methylsulfonylpiperazin-1-yl)phenyl]methoxy]phenyl]-17-cyclohexyl-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129188
N-[3-[[4-[(7Z)-17-cyclohexyl-3,12-dioxo-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaen-18-yl]phenoxy]methyl]-4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 44129257
(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129335
(7Z)-17-cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10lambda6-thia-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129336
(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129337
(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-10,10-dioxo-10lambda6-thia-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129417
(6Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-9-methyl-10,10-dioxo-10lambda6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-6,13(20),14,16(19),17-pentaene-3,12-dione
CID 59549079
(7Z)-17-cyclohexyl-18-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitrophenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129187
(7Z)-17-cyclohexyl-18-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-7,13(20),14,16(19),17-pentaene-3,12-dione
CID 44129416
17-Cyclohexyl-18-[4-[[2-morpholin-4-yl-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1,4,11-triazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
CID 90654175
3-Cyclohexyl-2-[2-fluoro-4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]-1-[2-oxo-2-(prop-2-enylamino)ethyl]indole-6-carboxylic acid
CID 59549012

Frequently Asked Questions

What is the IUPAC name of sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide?
The IUPAC name of sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide (CID 157430592) is sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide.
What is the SMILES notation for sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide?
The canonical SMILES for sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide is C=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.C=CCCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.[Na+].[OH-].
What is the InChIKey of sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide?
The InChIKey is BQMGQBLXNFXZAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H53N5O7S.C43H51N5O7S.Na.H2O/c1-4-5-21-45-40(50)29-49-39-28-33(44(52)55-2)15-19-37(39)42(31-10-7-6-8-11-31)43(49)32-13-17-36(18-14-32)56-30-34-27-35(48-22-9-12-41(48)51)16-20-38(34)46-23-25-47(26-24-46)57(3,53)54;1-3-4-20-44-39(49)28-48-38-27-32(43(51)52)14-18-36(38)41(30-9-6-5-7-10-30)42(48)31-12-16-35(17-13-31)55-29-33-26-34(47-21-8-11-40(47)50)15-19-37(33)45-22-24-46(25-23-45)56(2,53)54;;/h4,13-20,27-28,31H,1,5-12,21-26,29-30H2,2-3H3,(H,45,50);3,12-19,26-27,30H,1,4-11,20-25,28-29H2,2H3,(H,44,49)(H,51,52);;1H2/q;;+1;/p-1.
What are the key properties of sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide?
sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide has a molecular weight of 1617.98 g/mol, XLogP of 9.98, 28 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid;methyl 1-[2-(but-3-enylamino)-2-oxoethyl]-3-cyclohexyl-2-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylate;hydroxide is sourced from PubChem (CID 157430592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).