(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C33H29N3O2 — CID 40932140

IUPAC(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C33H29N3O2/c1-21-16-18-24(19-17-21)30-29(27-14-8-9-15-28(27)35-30)31-25-12-6-7-13-26(25)33(38)36(31)22(2)32(37)34-20-23-10-4-3-5-11-23/h3-19,22,31,35H,20H2,1-2H3,(H,34,37)/t22-,31+/m1/s1
InChIKeyNVPDDGFWKUHQDQ-UVDDSOTQSA-N
MW499.61 g/mol
LogP6.39
Rot. Bonds6

About (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 40932140) has the molecular formula C33H29N3O2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID40932140
Molecular FormulaC33H29N3O2
Molecular Weight499.61 g/mol
Exact Mass499.23
IUPAC Name(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C33H29N3O2/c1-21-16-18-24(19-17-21)30-29(27-14-8-9-15-28(27)35-30)31-25-12-6-7-13-26(25)33(38)36(31)22(2)32(37)34-20-23-10-4-3-5-11-23/h3-19,22,31,35H,20H2,1-2H3,(H,34,37)/t22-,31+/m1/s1
InChIKeyNVPDDGFWKUHQDQ-UVDDSOTQSA-N
XLogP6.39
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 40932140) is (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2[C@H](C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is NVPDDGFWKUHQDQ-UVDDSOTQSA-N. The full InChI is InChI=1S/C33H29N3O2/c1-21-16-18-24(19-17-21)30-29(27-14-8-9-15-28(27)35-30)31-25-12-6-7-13-26(25)33(38)36(31)22(2)32(37)34-20-23-10-4-3-5-11-23/h3-19,22,31,35H,20H2,1-2H3,(H,34,37)/t22-,31+/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
(2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 499.61 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 40932140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).