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

C42H48FN5O7S — CID 59549012

IUPAC3-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
SMILESC=CCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2F)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C42H48FN5O7S/c1-3-17-44-38(49)26-48-37-24-29(42(51)52)11-14-34(37)40(28-8-5-4-6-9-28)41(48)33-15-13-32(25-35(33)43)55-27-30-23-31(47-18-7-10-39(47)50)12-16-36(30)45-19-21-46(22-20-45)56(2,53)54/h3,11-16,23-25,28H,1,4-10,17-22,26-27H2,2H3,(H,44,49)(H,51,52)
InChIKeyUOXVZNKUXMUPIS-UHFFFAOYSA-N
MW785.94 g/mol
LogP6.28
Rot. Bonds13

About 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

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 (PubChem CID 59549012) has the molecular formula C42H48FN5O7S and a molecular weight of 785.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59549012
Molecular FormulaC42H48FN5O7S
Molecular Weight785.94 g/mol
Exact Mass785.33
IUPAC Name3-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
SMILESC=CCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2F)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C42H48FN5O7S/c1-3-17-44-38(49)26-48-37-24-29(42(51)52)11-14-34(37)40(28-8-5-4-6-9-28)41(48)33-15-13-32(25-35(33)43)55-27-30-23-31(47-18-7-10-39(47)50)12-16-36(30)45-19-21-46(22-20-45)56(2,53)54/h3,11-16,23-25,28H,1,4-10,17-22,26-27H2,2H3,(H,44,49)(H,51,52)
InChIKeyUOXVZNKUXMUPIS-UHFFFAOYSA-N
XLogP6.28
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.94
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)Cn1c(-c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCN(S(C)(=O)=O)CC3)cc2F)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is UOXVZNKUXMUPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN5O7S/c1-3-17-44-38(49)26-48-37-24-29(42(51)52)11-14-34(37)40(28-8-5-4-6-9-28)41(48)33-15-13-32(25-35(33)43)55-27-30-23-31(47-18-7-10-39(47)50)12-16-36(30)45-19-21-46(22-20-45)56(2,53)54/h3,11-16,23-25,28H,1,4-10,17-22,26-27H2,2H3,(H,44,49)(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 785.94 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59549012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).