5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C39H37N5O4 — CID 71459285

IUPAC5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cccc7cccnc67)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C39H37N5O4/c1-43-30-16-14-27(20-26(30)22-32(43)37(46)47)41-38(48)39(17-7-18-39)42-36(45)25-13-15-28-31(21-25)44(2)35(33(28)23-8-3-4-9-23)29-12-5-10-24-11-6-19-40-34(24)29/h5-6,10-16,19-23H,3-4,7-9,17-18H2,1-2H3,(H,41,48)(H,42,45)(H,46,47)
InChIKeyQJRGBLNZFNFFAC-UHFFFAOYSA-N
MW639.76 g/mol
LogP7.53
Rot. Bonds7

About 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71459285) 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-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71459285
Molecular FormulaC39H37N5O4
Molecular Weight639.76 g/mol
Exact Mass639.28
IUPAC Name5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6cccc7cccnc67)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C39H37N5O4/c1-43-30-16-14-27(20-26(30)22-32(43)37(46)47)41-38(48)39(17-7-18-39)42-36(45)25-13-15-28-31(21-25)44(2)35(33(28)23-8-3-4-9-23)29-12-5-10-24-11-6-19-40-34(24)29/h5-6,10-16,19-23H,3-4,7-9,17-18H2,1-2H3,(H,41,48)(H,42,45)(H,46,47)
InChIKeyQJRGBLNZFNFFAC-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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71459285) is 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-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-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-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(-c6cccc7cccnc67)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is QJRGBLNZFNFFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O4/c1-43-30-16-14-27(20-26(30)22-32(43)37(46)47)41-38(48)39(17-7-18-39)42-36(45)25-13-15-28-31(21-25)44(2)35(33(28)23-8-3-4-9-23)29-12-5-10-24-11-6-19-40-34(24)29/h5-6,10-16,19-23H,3-4,7-9,17-18H2,1-2H3,(H,41,48)(H,42,45)(H,46,47).
What are the key properties of 5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-8-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-8-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71459285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).