N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

C35H38N6O3 — CID 54582727

IUPACN-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCn1c(C(N)=O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)ccc21
InChIInChI=1S/C35H38N6O3/c1-35(2,34(44)38-24-14-16-27-23(18-24)20-29(32(36)42)40(27)3)39-33(43)22-13-15-25-28(19-22)41(4)31(26-12-8-9-17-37-26)30(25)21-10-6-5-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H2,36,42)(H,38,44)(H,39,43)
InChIKeyFYWLWHSNBJFFQE-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.03
Rot. Bonds7

About N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (PubChem CID 54582727) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
PubChem CID54582727
Molecular FormulaC35H38N6O3
Molecular Weight590.73 g/mol
Exact Mass590.30
IUPAC NameN-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCn1c(C(N)=O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)ccc21
InChIInChI=1S/C35H38N6O3/c1-35(2,34(44)38-24-14-16-27-23(18-24)20-29(32(36)42)40(27)3)39-33(43)22-13-15-25-28(19-22)41(4)31(26-12-8-9-17-37-26)30(25)21-10-6-5-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H2,36,42)(H,38,44)(H,39,43)
InChIKeyFYWLWHSNBJFFQE-UHFFFAOYSA-N
XLogP6.03
TPSA124.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The IUPAC name of N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (CID 54582727) is N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.
What is the SMILES notation for N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The canonical SMILES for N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is Cn1c(C(N)=O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCCC5)c(-c5ccccn5)n(C)c4c3)ccc21.
What is the InChIKey of N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The InChIKey is FYWLWHSNBJFFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-35(2,34(44)38-24-14-16-27-23(18-24)20-29(32(36)42)40(27)3)39-33(43)22-13-15-25-28(19-22)41(4)31(26-12-8-9-17-37-26)30(25)21-10-6-5-7-11-21/h8-9,12-21H,5-7,10-11H2,1-4H3,(H2,36,42)(H,38,44)(H,39,43).
What are the key properties of N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-carbamoyl-1-methylindol-5-yl)amino]-2-methyl-1-oxopropan-2-yl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is sourced from PubChem (CID 54582727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).