18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid

C59H77N9O11S2 — CID 157066207

IUPAC18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)NCCN(C)CCNS(N)(=O)=O)cc1.COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCN(C)CCNS(=O)(=O)CC4=O)cc1
InChIInChI=1S/C30H38N4O5S.C29H39N5O6S/c1-33-16-14-31-28(36)19-34-26-18-23(27(35)20-40(37,38)32-15-17-33)10-13-25(26)29(21-6-4-3-5-7-21)30(34)22-8-11-24(39-2)12-9-22;1-33(17-15-32-41(30,38)39)16-14-31-26(35)19-34-25-18-22(29(36)37)10-13-24(25)27(20-6-4-3-5-7-20)28(34)21-8-11-23(40-2)12-9-21/h8-13,18,21,32H,3-7,14-17,19-20H2,1-2H3,(H,31,36);8-13,18,20,32H,3-7,14-17,19H2,1-2H3,(H,31,35)(H,36,37)(H2,30,38,39)
InChIKeyABXCAQVMEOUXQB-UHFFFAOYSA-N
MW1152.45 g/mol
LogP6.43
Rot. Bonds16

About 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid

18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 157066207) has the molecular formula C59H77N9O11S2 and a molecular weight of 1152.45 g/mol. Its IUPAC name is 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID157066207
Molecular FormulaC59H77N9O11S2
Molecular Weight1152.45 g/mol
Exact Mass1151.52
IUPAC Name18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)NCCN(C)CCNS(N)(=O)=O)cc1.COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCN(C)CCNS(=O)(=O)CC4=O)cc1
InChIInChI=1S/C30H38N4O5S.C29H39N5O6S/c1-33-16-14-31-28(36)19-34-26-18-23(27(35)20-40(37,38)32-15-17-33)10-13-25(26)29(21-6-4-3-5-7-21)30(34)22-8-11-24(39-2)12-9-22;1-33(17-15-32-41(30,38)39)16-14-31-26(35)19-34-25-18-22(29(36)37)10-13-24(25)27(20-6-4-3-5-7-20)28(34)21-8-11-23(40-2)12-9-21/h8-13,18,21,32H,3-7,14-17,19-20H2,1-2H3,(H,31,36);8-13,18,20,32H,3-7,14-17,19H2,1-2H3,(H,31,35)(H,36,37)(H2,30,38,39)
InChIKeyABXCAQVMEOUXQB-UHFFFAOYSA-N
XLogP6.43
TPSA265.73 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001152.45
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid with MolForge

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Related Compounds

3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
3-Cyclohexyl-1-[2-[4-(diethylamino)-1-piperidyl]-2-oxo-ethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
CID 6480933
3-Cyclohexyl-1-[2-[4-(dimethylamino)-1-piperidyl]-2-oxo-ethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
CID 6480932
18-Cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11lambda6-thia-1,4,7,10,12-pentazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
CID 44128274
18-Cyclohexyl-19-(4-methoxyphenyl)-10-methyl-11,11-dioxo-11lambda6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
CID 44129500
17-Cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10lambda6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
CID 59549009
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-N-ethylsulfonyl-2-(4-methoxyphenyl)indole-6-carboxamide
CID 44441614
3-cyclohexyl-1-[2-[2-(diethylaminomethyl)morpholin-4-yl]-2-oxoethyl]-N-ethylsulfonyl-2-(4-methoxyphenyl)indole-6-carboxamide
CID 44441626
(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]-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

Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid (CID 157066207) is 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)NCCN(C)CCNS(N)(=O)=O)cc1.COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCN(C)CCNS(=O)(=O)CC4=O)cc1.
What is the InChIKey of 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is ABXCAQVMEOUXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S.C29H39N5O6S/c1-33-16-14-31-28(36)19-34-26-18-23(27(35)20-40(37,38)32-15-17-33)10-13-25(26)29(21-6-4-3-5-7-21)30(34)22-8-11-24(39-2)12-9-22;1-33(17-15-32-41(30,38)39)16-14-31-26(35)19-34-25-18-22(29(36)37)10-13-24(25)27(20-6-4-3-5-7-20)28(34)21-8-11-23(40-2)12-9-21/h8-13,18,21,32H,3-7,14-17,19-20H2,1-2H3,(H,31,36);8-13,18,20,32H,3-7,14-17,19H2,1-2H3,(H,31,35)(H,36,37)(H2,30,38,39).
What are the key properties of 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid?
18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 1152.45 g/mol, XLogP of 6.43, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyclohexyl-19-(4-methoxyphenyl)-7-methyl-11,11-dioxo-11λ6-thia-1,4,7,10-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione;3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[2-[methyl-[2-(sulfamoylamino)ethyl]amino]ethylamino]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 157066207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).