4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid

C33H34N4O4 — CID 54585638

IUPAC4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C33H34N4O4/c1-37-27-20-23(13-16-25(27)28(21-8-3-2-4-9-21)29(37)26-10-5-6-19-34-26)30(38)36-33(17-7-18-33)32(41)35-24-14-11-22(12-15-24)31(39)40/h5-6,10-16,19-21H,2-4,7-9,17-18H2,1H3,(H,35,41)(H,36,38)(H,39,40)
InChIKeyOBNMVCQNFKUHJY-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.28
Rot. Bonds7

About 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid

4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid (PubChem CID 54585638) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid
PubChem CID54585638
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C33H34N4O4/c1-37-27-20-23(13-16-25(27)28(21-8-3-2-4-9-21)29(37)26-10-5-6-19-34-26)30(38)36-33(17-7-18-33)32(41)35-24-14-11-22(12-15-24)31(39)40/h5-6,10-16,19-21H,2-4,7-9,17-18H2,1H3,(H,35,41)(H,36,38)(H,39,40)
InChIKeyOBNMVCQNFKUHJY-UHFFFAOYSA-N
XLogP6.28
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid (CID 54585638) is 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?
The InChIKey is OBNMVCQNFKUHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-37-27-20-23(13-16-25(27)28(21-8-3-2-4-9-21)29(37)26-10-5-6-19-34-26)30(38)36-33(17-7-18-33)32(41)35-24-14-11-22(12-15-24)31(39)40/h5-6,10-16,19-21H,2-4,7-9,17-18H2,1H3,(H,35,41)(H,36,38)(H,39,40).
What are the key properties of 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid?
4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid has a molecular weight of 550.66 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 54585638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).