(2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide

C30H30N2O2 — CID 59058192

IUPAC(2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
SMILESC[C@H](NC(=O)[C@](C)(CCc1coc2ccccc12)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C30H30N2O2/c1-21(22-10-4-3-5-11-22)32-29(33)30(2,18-24-19-31-27-14-8-6-12-25(24)27)17-16-23-20-34-28-15-9-7-13-26(23)28/h3-15,19-21,31H,16-18H2,1-2H3,(H,32,33)/t21-,30+/m0/s1
InChIKeyVKVJFSNSRKRASZ-URAOTHONSA-N
MW450.58 g/mol
LogP6.97
Rot. Bonds8

About (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide

(2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 59058192) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
PubChem CID59058192
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name(2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
SMILESC[C@H](NC(=O)[C@](C)(CCc1coc2ccccc12)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C30H30N2O2/c1-21(22-10-4-3-5-11-22)32-29(33)30(2,18-24-19-31-27-14-8-6-12-25(24)27)17-16-23-20-34-28-15-9-7-13-26(23)28/h3-15,19-21,31H,16-18H2,1-2H3,(H,32,33)/t21-,30+/m0/s1
InChIKeyVKVJFSNSRKRASZ-URAOTHONSA-N
XLogP6.97
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide (CID 59058192) is (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide is C[C@H](NC(=O)[C@](C)(CCc1coc2ccccc12)Cc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is VKVJFSNSRKRASZ-URAOTHONSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-21(22-10-4-3-5-11-22)32-29(33)30(2,18-24-19-31-27-14-8-6-12-25(24)27)17-16-23-20-34-28-15-9-7-13-26(23)28/h3-15,19-21,31H,16-18H2,1-2H3,(H,32,33)/t21-,30+/m0/s1.
What are the key properties of (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide?
(2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 450.58 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1-benzofuran-3-yl)-2-(1H-indol-3-ylmethyl)-2-methyl-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 59058192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).