1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

C32H34N4O4 — CID 10392469

IUPAC1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@](Cc1c[nH]c2ccccc12)(CN(C)C)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C32H34N4O4/c1-22(23-11-5-4-6-12-23)34-30(37)32(21-36(2)3,18-25-19-33-28-15-9-8-14-27(25)28)35-31(38)39-20-26-17-24-13-7-10-16-29(24)40-26/h4-17,19,22,33H,18,20-21H2,1-3H3,(H,34,37)(H,35,38)/t22-,32-/m0/s1
InChIKeyWZOWWAMXPMFHTB-ICACTRECSA-N
MW538.65 g/mol
LogP5.56
Rot. Bonds10

About 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (PubChem CID 10392469) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
PubChem CID10392469
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@](Cc1c[nH]c2ccccc12)(CN(C)C)NC(=O)OCc1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C32H34N4O4/c1-22(23-11-5-4-6-12-23)34-30(37)32(21-36(2)3,18-25-19-33-28-15-9-8-14-27(25)28)35-31(38)39-20-26-17-24-13-7-10-16-29(24)40-26/h4-17,19,22,33H,18,20-21H2,1-3H3,(H,34,37)(H,35,38)/t22-,32-/m0/s1
InChIKeyWZOWWAMXPMFHTB-ICACTRECSA-N
XLogP5.56
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The IUPAC name of 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (CID 10392469) is 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The canonical SMILES for 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)[C@](Cc1c[nH]c2ccccc12)(CN(C)C)NC(=O)OCc1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
The InChIKey is WZOWWAMXPMFHTB-ICACTRECSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-22(23-11-5-4-6-12-23)34-30(37)32(21-36(2)3,18-25-19-33-28-15-9-8-14-27(25)28)35-31(38)39-20-26-17-24-13-7-10-16-29(24)40-26/h4-17,19,22,33H,18,20-21H2,1-3H3,(H,34,37)(H,35,38)/t22-,32-/m0/s1.
What are the key properties of 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?
1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl N-[(2S)-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10392469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).