2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide

C28H29N5O — CID 18409614

IUPAC2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)(Cc1c[nH]c2ccccc12)NCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C28H29N5O/c1-19(20-10-4-3-5-11-20)31-27(34)28(2,16-21-17-29-23-13-7-6-12-22(21)23)30-18-26-32-24-14-8-9-15-25(24)33-26/h3-15,17,19,29-30H,16,18H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyHGMHPNRCCAKPFC-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.01
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide

2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide (PubChem CID 18409614) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
PubChem CID18409614
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)(Cc1c[nH]c2ccccc12)NCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C28H29N5O/c1-19(20-10-4-3-5-11-20)31-27(34)28(2,16-21-17-29-23-13-7-6-12-22(21)23)30-18-26-32-24-14-8-9-15-25(24)33-26/h3-15,17,19,29-30H,16,18H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyHGMHPNRCCAKPFC-UHFFFAOYSA-N
XLogP5.01
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409589
(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 10577242
2-(1-benzofuran-2-ylmethylamino)-N-[1-[4-(dimethylamino)phenyl]ethyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409670
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-[1-(4-methoxyphenyl)ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 54398471
2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(2-phenylpropyl)propanamide
CID 18409750
2-acetamido-N-(1H-benzimidazol-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 78790797
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 10205272
4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
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-(1H-indol-3-yl)-N-(1-pyridin-4-ylethyl)acetamide
CID 17427007

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide (CID 18409614) is 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide is CC(NC(=O)C(C)(Cc1c[nH]c2ccccc12)NCc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide?
The InChIKey is HGMHPNRCCAKPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-19(20-10-4-3-5-11-20)31-27(34)28(2,16-21-17-29-23-13-7-6-12-22(21)23)30-18-26-32-24-14-8-9-15-25(24)33-26/h3-15,17,19,29-30H,16,18H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide?
2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide has a molecular weight of 451.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 18409614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).