(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide

C29H29N3O3 — CID 10205272

IUPAC(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)[C@@](CO)(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-20(21-9-3-2-4-10-21)32-28(34)29(19-33,16-23-17-30-26-13-7-6-12-25(23)26)31-18-24-15-22-11-5-8-14-27(22)35-24/h2-15,17,20,30-31,33H,16,18-19H2,1H3,(H,32,34)/t20-,29-/m0/s1
InChIKeyNIFMQNFZDATVNO-WRONEBCDSA-N
MW467.57 g/mol
LogP4.85
Rot. Bonds9

About (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide

(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 10205272) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
PubChem CID10205272
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)[C@@](CO)(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C29H29N3O3/c1-20(21-9-3-2-4-10-21)32-28(34)29(19-33,16-23-17-30-26-13-7-6-12-25(23)26)31-18-24-15-22-11-5-8-14-27(22)35-24/h2-15,17,20,30-31,33H,16,18-19H2,1H3,(H,32,34)/t20-,29-/m0/s1
InChIKeyNIFMQNFZDATVNO-WRONEBCDSA-N
XLogP4.85
TPSA90.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-(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-(2-phenylpropyl)propanamide
CID 18409750
(2S)-2-(1-benzofuran-2-ylmethylamino)-3-(1H-indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 57149915
(2R)-2-(1-benzofuran-2-ylmethylamino)-2-[(dimethylamino)methyl]-3-[1-[(dimethylamino)methyl]indol-3-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 10280867
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-bromophenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409679
1-benzofuran-2-carboxylic acid;2-(1-benzofuran-2-yl)ethanol;2-[2-(1-benzofuran-2-yl)ethylamino]-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide;molecular hydrogen
CID 159172090
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308
CID 159282439
CID 159282439
2-(1H-benzimidazol-2-ylmethylamino)-3-(1H-indol-3-yl)-2-methyl-N-(1-phenylethyl)propanamide
CID 18409614
2-(1-benzofuran-2-ylmethylamino)-N-[(2,4-diaminopyrimidin-5-yl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 18409662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide (CID 10205272) is (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)[C@@](CO)(Cc1c[nH]c2ccccc12)NCc1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is NIFMQNFZDATVNO-WRONEBCDSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-20(21-9-3-2-4-10-21)32-28(34)29(19-33,16-23-17-30-26-13-7-6-12-25(23)26)31-18-24-15-22-11-5-8-14-27(22)35-24/h2-15,17,20,30-31,33H,16,18-19H2,1H3,(H,32,34)/t20-,29-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide?
(2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 467.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-ylmethylamino)-2-(hydroxymethyl)-3-(1H-indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 10205272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).