2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

C28H26BrN3O2 — CID 18409679

IUPAC2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1ccccc1Br
InChIInChI=1S/C28H26BrN3O2/c1-28(15-21-17-30-25-12-6-4-10-23(21)25,27(33)31-16-20-9-2-5-11-24(20)29)32-18-22-14-19-8-3-7-13-26(19)34-22/h2-14,17,30,32H,15-16,18H2,1H3,(H,31,33)
InChIKeyIUGOIXRGUFRZFU-UHFFFAOYSA-N
MW516.44 g/mol
LogP6.08
Rot. Bonds8

About 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide

2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (PubChem CID 18409679) has the molecular formula C28H26BrN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
PubChem CID18409679
Molecular FormulaC28H26BrN3O2
Molecular Weight516.44 g/mol
Exact Mass515.12
IUPAC Name2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
SMILESCC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1ccccc1Br
InChIInChI=1S/C28H26BrN3O2/c1-28(15-21-17-30-25-12-6-4-10-23(21)25,27(33)31-16-20-9-2-5-11-24(20)29)32-18-22-14-19-8-3-7-13-26(19)34-22/h2-14,17,30,32H,15-16,18H2,1H3,(H,31,33)
InChIKeyIUGOIXRGUFRZFU-UHFFFAOYSA-N
XLogP6.08
TPSA70.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylpropyl)propanamide
CID 18409750
2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409662
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409670
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]propanamide
CID 18409835
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 10205272
N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 70209057
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 57149915
1-benzofuran-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-yl]carbamate
CID 10435926
2-(1-benzofuran-2-ylmethylamino)-N-[(2,5-dichlorothiophen-3-yl)methyl]-3-(1H-indol-3-yl)propanamide
CID 18409844
[(2R)-2-[[(2R)-2-(1-benzofuran-2-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2-phenylethyl] (2S)-2-amino-4-methylpentanoate
CID 165366711
2-acetamido-2-bromo-N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 67700312

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The IUPAC name of 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide (CID 18409679) is 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is CC(Cc1c[nH]c2ccccc12)(NCc1cc2ccccc2o1)C(=O)NCc1ccccc1Br.
What is the InChIKey of 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
The InChIKey is IUGOIXRGUFRZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O2/c1-28(15-21-17-30-25-12-6-4-10-23(21)25,27(33)31-16-20-9-2-5-11-24(20)29)32-18-22-14-19-8-3-7-13-26(19)34-22/h2-14,17,30,32H,15-16,18H2,1H3,(H,31,33).
What are the key properties of 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide?
2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide has a molecular weight of 516.44 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethylamino)-N-[(2-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide is sourced from PubChem (CID 18409679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).