N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide

C26H19BrN2O3 — CID 35127246

IUPACN-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC[C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H19BrN2O3/c27-18-11-9-16(10-12-18)21(22-15-28-23-7-3-2-6-19(22)23)14-29-25(30)20-13-17-5-1-4-8-24(17)32-26(20)31/h1-13,15,21,28H,14H2,(H,29,30)/t21-/m0/s1
InChIKeyIDUUZKIYTSSVFU-NRFANRHFSA-N
MW487.35 g/mol
LogP5.60
Rot. Bonds5

About N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide

N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 35127246) has the molecular formula C26H19BrN2O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID35127246
Molecular FormulaC26H19BrN2O3
Molecular Weight487.35 g/mol
Exact Mass486.06
IUPAC NameN-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC[C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H19BrN2O3/c27-18-11-9-16(10-12-18)21(22-15-28-23-7-3-2-6-19(22)23)14-29-25(30)20-13-17-5-1-4-8-24(17)32-26(20)31/h1-13,15,21,28H,14H2,(H,29,30)/t21-/m0/s1
InChIKeyIDUUZKIYTSSVFU-NRFANRHFSA-N
XLogP5.60
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
CID 35127238
2-bromo-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 17014637
2-bromo-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 26243574
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 35124002
2-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130080
N-[2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-phenoxyacetamide
CID 43842707
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 46553423
5-chloro-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 55365621
2,4-difluoro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 26243582
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 17014418

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide (CID 35127246) is N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide is O=C(NC[C@@H](c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is IDUUZKIYTSSVFU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H19BrN2O3/c27-18-11-9-16(10-12-18)21(22-15-28-23-7-3-2-6-19(22)23)14-29-25(30)20-13-17-5-1-4-8-24(17)32-26(20)31/h1-13,15,21,28H,14H2,(H,29,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 487.35 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 35127246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).