N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide

C33H36N6O4 — CID 54583705

IUPACN'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(NC(=O)C(N)=O)cc3)cc21
InChIInChI=1S/C33H36N6O4/c1-33(2,32(43)37-23-15-13-22(14-16-23)36-31(42)29(34)40)38-30(41)21-12-17-24-26(19-21)39(3)28(25-11-7-8-18-35-25)27(24)20-9-5-4-6-10-20/h7-8,11-20H,4-6,9-10H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)
InChIKeyJLGOSPHNSHJJGO-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.86
Rot. Bonds7

About N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide

N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide (PubChem CID 54583705) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide.

Molecular Properties

Compound NameN'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide
PubChem CID54583705
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC NameN'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(NC(=O)C(N)=O)cc3)cc21
InChIInChI=1S/C33H36N6O4/c1-33(2,32(43)37-23-15-13-22(14-16-23)36-31(42)29(34)40)38-30(41)21-12-17-24-26(19-21)39(3)28(25-11-7-8-18-35-25)27(24)20-9-5-4-6-10-20/h7-8,11-20H,4-6,9-10H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)
InChIKeyJLGOSPHNSHJJGO-UHFFFAOYSA-N
XLogP4.86
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide?
The IUPAC name of N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide (CID 54583705) is N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide.
What is the SMILES notation for N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide?
The canonical SMILES for N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(NC(=O)C(N)=O)cc3)cc21.
What is the InChIKey of N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide?
The InChIKey is JLGOSPHNSHJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-33(2,32(43)37-23-15-13-22(14-16-23)36-31(42)29(34)40)38-30(41)21-12-17-24-26(19-21)39(3)28(25-11-7-8-18-35-25)27(24)20-9-5-4-6-10-20/h7-8,11-20H,4-6,9-10H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41).
What are the key properties of N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide?
N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide has a molecular weight of 580.69 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]oxamide is sourced from PubChem (CID 54583705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).