5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C39H37N5O4 — CID 71462799

IUPAC5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc7ncccc7c6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C39H37N5O4/c1-43-31-15-12-28(20-27(31)22-33(43)37(46)47)41-38(48)39(16-6-17-39)42-36(45)26-10-13-29-32(21-26)44(2)35(34(29)23-7-3-4-8-23)25-11-14-30-24(19-25)9-5-18-40-30/h5,9-15,18-23H,3-4,6-8,16-17H2,1-2H3,(H,41,48)(H,42,45)(H,46,47)
InChIKeyIFOZMJDDIXKJLW-UHFFFAOYSA-N
MW639.76 g/mol
LogP7.53
Rot. Bonds7

About 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71462799) has the molecular formula C39H37N5O4 and a molecular weight of 639.76 g/mol. Its IUPAC name is 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71462799
Molecular FormulaC39H37N5O4
Molecular Weight639.76 g/mol
Exact Mass639.28
IUPAC Name5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc7ncccc7c6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C39H37N5O4/c1-43-31-15-12-28(20-27(31)22-33(43)37(46)47)41-38(48)39(16-6-17-39)42-36(45)26-10-13-29-32(21-26)44(2)35(34(29)23-7-3-4-8-23)25-11-14-30-24(19-25)9-5-18-40-30/h5,9-15,18-23H,3-4,6-8,16-17H2,1-2H3,(H,41,48)(H,42,45)(H,46,47)
InChIKeyIFOZMJDDIXKJLW-UHFFFAOYSA-N
XLogP7.53
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Bilb-1941
CID 56949326
(E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11599766
(E)-3-[4-[[(3S)-3-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 58745693
3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
3-(4-(2-(3-cyclohexyl-1-methyl-2-(pyridin-2-yl)-1H-indole-6-carboxamido)-2-methylpropanamido)phenyl)acrylic acid
CID 53386426
(E)-3-[4-[[1-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 53386430
(E)-3-[4-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54581744
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(6-quinolyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581813
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(8-quinolyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581814
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581815
(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(4-methyl-2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54581816
(E)-3-[4-[[(3R)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-1-methyl-pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 54582726

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71462799) is 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc7ncccc7c6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is IFOZMJDDIXKJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O4/c1-43-31-15-12-28(20-27(31)22-33(43)37(46)47)41-38(48)39(16-6-17-39)42-36(45)26-10-13-29-32(21-26)44(2)35(34(29)23-7-3-4-8-23)25-11-14-30-24(19-25)9-5-18-40-30/h5,9-15,18-23H,3-4,6-8,16-17H2,1-2H3,(H,41,48)(H,42,45)(H,46,47).
What are the key properties of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 639.76 g/mol, XLogP of 7.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71462799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).