3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide

C20H19BrN6O3 — CID 130300081

IUPAC3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N(CC(=O)Nc2cccc(Br)n2)C2CC2)c2ccccc21
InChIInChI=1S/C20H19BrN6O3/c21-16-6-3-7-17(24-16)25-18(28)11-26(12-8-9-12)20(30)23-14-10-27(19(22)29)15-5-2-1-4-13(14)15/h1-7,10,12H,8-9,11H2,(H2,22,29)(H,23,30)(H,24,25,28)
InChIKeyYAMYJRQPDFSRMA-UHFFFAOYSA-N
MW471.32 g/mol
LogP3.36
Rot. Bonds5

About 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide

3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide (PubChem CID 130300081) has the molecular formula C20H19BrN6O3 and a molecular weight of 471.32 g/mol. Its IUPAC name is 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide
PubChem CID130300081
Molecular FormulaC20H19BrN6O3
Molecular Weight471.32 g/mol
Exact Mass470.07
IUPAC Name3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N(CC(=O)Nc2cccc(Br)n2)C2CC2)c2ccccc21
InChIInChI=1S/C20H19BrN6O3/c21-16-6-3-7-17(24-16)25-18(28)11-26(12-8-9-12)20(30)23-14-10-27(19(22)29)15-5-2-1-4-13(14)15/h1-7,10,12H,8-9,11H2,(H2,22,29)(H,23,30)(H,24,25,28)
InChIKeyYAMYJRQPDFSRMA-UHFFFAOYSA-N
XLogP3.36
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide with MolForge

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Related Compounds

1H-Pyrrolo(3,2-c)pyridine-1-acetamide, 4-(2-methyl-4-pyridinyl)-N-(5-(2-pyrazinyl)-2-pyridinyl)-
CID 121280694
Acetamido deriv. 12
CID 6539894
Acetamido deriv. 13
CID 6539895
(2s)-N-(6-Bromopyridin-2-Yl)-3-[(1h-Indazol-1-Yl)acetyl]-1,3-Thiazolidine-2-Carboxamide
CID 122177128
(E)-N-Methyl-N-(1-methyl-1H-indol-2-ylmethyl)-3-(2-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)acrylamide
CID 10342386
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 10455895
(E)-N-methyl-N-((1-methyl-1H-indol-2-yl)methyl)-3-(4-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)acrylamide
CID 23658015
(1R,3S,5R)-3-N-(3-bromophenyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 57520356
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indole-3-carboxamide
CID 89184242
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118207089
(1R,3S,5R)-3-N-(6-bromo-2-pyridinyl)-2-N-(1-carbamoylindol-3-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 118796776
1-[1-(3-Dimethylaminopropyl)-1H-indol-3-yl]-3-(4-phenylpyrimidin-2-yl)urea
CID 52920656

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide (CID 130300081) is 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide is NC(=O)n1cc(NC(=O)N(CC(=O)Nc2cccc(Br)n2)C2CC2)c2ccccc21.
What is the InChIKey of 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide?
The InChIKey is YAMYJRQPDFSRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O3/c21-16-6-3-7-17(24-16)25-18(28)11-26(12-8-9-12)20(30)23-14-10-27(19(22)29)15-5-2-1-4-13(14)15/h1-7,10,12H,8-9,11H2,(H2,22,29)(H,23,30)(H,24,25,28).
What are the key properties of 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide?
3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide has a molecular weight of 471.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-cyclopropylcarbamoyl]amino]indole-1-carboxamide is sourced from PubChem (CID 130300081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).