5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide

C31H33BrN4O3 — CID 69321024

IUPAC5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cncc(Br)c1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C31H33BrN4O3/c1-21(37)10-4-2-7-15-28(36-30(38)23-18-24(32)20-33-19-23)31(39)34-17-16-26-25-13-8-9-14-27(25)35-29(26)22-11-5-3-6-12-22/h3,5-6,8-9,11-14,18-20,28,35H,2,4,7,10,15-17H2,1H3,(H,34,39)(H,36,38)/t28-/m0/s1
InChIKeyJEGLSHGIRPUWCG-NDEPHWFRSA-N
MW589.53 g/mol
LogP5.99
Rot. Bonds13

About 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide

5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide (PubChem CID 69321024) has the molecular formula C31H33BrN4O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide
PubChem CID69321024
Molecular FormulaC31H33BrN4O3
Molecular Weight589.53 g/mol
Exact Mass588.17
IUPAC Name5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cncc(Br)c1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C31H33BrN4O3/c1-21(37)10-4-2-7-15-28(36-30(38)23-18-24(32)20-33-19-23)31(39)34-17-16-26-25-13-8-9-14-27(25)35-29(26)22-11-5-3-6-12-22/h3,5-6,8-9,11-14,18-20,28,35H,2,4,7,10,15-17H2,1H3,(H,34,39)(H,36,38)/t28-/m0/s1
InChIKeyJEGLSHGIRPUWCG-NDEPHWFRSA-N
XLogP5.99
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-(diethylamino)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319135
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]thiophene-2-carboxamide
CID 69323102
N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 69328273
(2S)-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69319086
(2S)-2-[(2-methylsulfonylacetyl)amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 11584498
(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-[(2-pyridin-4-ylsulfanylacetyl)amino]nonanamide
CID 69321858
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide
CID 69319567
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69321419
(2S)-2-[3-(1-methylpyrazol-4-yl)propanoylamino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69320419
(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide
CID 69319358
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]azetidine-2-carboxamide
CID 140528434
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 69322979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide (CID 69321024) is 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide is CC(=O)CCCCC[C@H](NC(=O)c1cncc(Br)c1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide?
The InChIKey is JEGLSHGIRPUWCG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33BrN4O3/c1-21(37)10-4-2-7-15-28(36-30(38)23-18-24(32)20-33-19-23)31(39)34-17-16-26-25-13-8-9-14-27(25)35-29(26)22-11-5-3-6-12-22/h3,5-6,8-9,11-14,18-20,28,35H,2,4,7,10,15-17H2,1H3,(H,34,39)(H,36,38)/t28-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide?
5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide has a molecular weight of 589.53 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 69321024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).