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

C36H37N5O4 — CID 71455647

IUPAC5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)nc1
InChIInChI=1S/C36H37N5O4/c1-21-9-13-27(37-20-21)32-31(22-7-4-5-8-22)26-12-10-23(18-29(26)41(32)3)33(42)39-36(15-6-16-36)35(45)38-25-11-14-28-24(17-25)19-30(34(43)44)40(28)2/h9-14,17-20,22H,4-8,15-16H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyHDRDPHFHWXUFAC-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.69
Rot. Bonds7

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

5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71455647) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71455647
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)nc1
InChIInChI=1S/C36H37N5O4/c1-21-9-13-27(37-20-21)32-31(22-7-4-5-8-22)26-12-10-23(18-29(26)41(32)3)33(42)39-36(15-6-16-36)35(45)38-25-11-14-28-24(17-25)19-30(34(43)44)40(28)2/h9-14,17-20,22H,4-8,15-16H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)
InChIKeyHDRDPHFHWXUFAC-UHFFFAOYSA-N
XLogP6.69
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

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Related Compounds

CID 56949326
CID 56949326
CID 5327687
CID 5327687
CID 6480929
CID 6480929
CID 46232609
CID 46232609
CID 58745693
CID 58745693
CID 44453259
CID 44453259
CID 53386426
CID 53386426
CID 53386430
CID 53386430
CID 54581744
CID 54581744
CID 54581815
CID 54581815
CID 54581816
CID 54581816
CID 54582726
CID 54582726

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71455647) is 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc6c(c5)cc(C(=O)O)n6C)CCC4)cc3n2C)nc1.
What is the InChIKey of 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is HDRDPHFHWXUFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-21-9-13-27(37-20-21)32-31(22-7-4-5-8-22)26-12-10-23(18-29(26)41(32)3)33(42)39-36(15-6-16-36)35(45)38-25-11-14-28-24(17-25)19-30(34(43)44)40(28)2/h9-14,17-20,22H,4-8,15-16H2,1-3H3,(H,38,45)(H,39,42)(H,43,44).
What are the key properties of 5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[[3-cyclopentyl-1-methyl-2-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 603.72 g/mol, XLogP of 6.69, 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-(5-methyl-2-pyridinyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71455647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).