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

C35H36N4O3 — CID 69319567

IUPACN-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cccc2ncccc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C35H36N4O3/c1-24(40)12-4-2-7-19-32(39-34(41)29-16-10-20-30-27(29)17-11-22-36-30)35(42)37-23-21-28-26-15-8-9-18-31(26)38-33(28)25-13-5-3-6-14-25/h3,5-6,8-11,13-18,20,22,32,38H,2,4,7,12,19,21,23H2,1H3,(H,37,42)(H,39,41)/t32-/m0/s1
InChIKeyMYMOEZMOTFFNRO-YTTGMZPUSA-N
MW560.70 g/mol
LogP6.38
Rot. Bonds13

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

N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide (PubChem CID 69319567) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide
PubChem CID69319567
Molecular FormulaC35H36N4O3
Molecular Weight560.70 g/mol
Exact Mass560.28
IUPAC NameN-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cccc2ncccc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C35H36N4O3/c1-24(40)12-4-2-7-19-32(39-34(41)29-16-10-20-30-27(29)17-11-22-36-30)35(42)37-23-21-28-26-15-8-9-18-31(26)38-33(28)25-13-5-3-6-14-25/h3,5-6,8-11,13-18,20,22,32,38H,2,4,7,12,19,21,23H2,1H3,(H,37,42)(H,39,41)/t32-/m0/s1
InChIKeyMYMOEZMOTFFNRO-YTTGMZPUSA-N
XLogP6.38
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.38
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

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
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]thiophene-2-carboxamide
CID 69323102
(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
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
5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide
CID 69321024
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69321419
(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
(2S)-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]-2-(3-phenylprop-2-enoylamino)nonanamide
CID 69319358
(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]azetidine-2-carboxamide
CID 140528434
(2S)-2-[[2-(furan-2-yl)-2-oxoacetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69320738

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide?
The IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide (CID 69319567) is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide.
What is the SMILES notation for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide?
The canonical SMILES for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide is CC(=O)CCCCC[C@H](NC(=O)c1cccc2ncccc12)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide?
The InChIKey is MYMOEZMOTFFNRO-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-24(40)12-4-2-7-19-32(39-34(41)29-16-10-20-30-27(29)17-11-22-36-30)35(42)37-23-21-28-26-15-8-9-18-31(26)38-33(28)25-13-5-3-6-14-25/h3,5-6,8-11,13-18,20,22,32,38H,2,4,7,12,19,21,23H2,1H3,(H,37,42)(H,39,41)/t32-/m0/s1.
What are the key properties of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide?
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 6.38, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]quinoline-5-carboxamide is sourced from PubChem (CID 69319567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).