N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide

C32H27N3O3 — CID 40932184

IUPACN-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
SMILESCOc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccccc2)c1
InChIInChI=1S/C32H27N3O3/c1-38-23-13-9-12-22(18-23)30-29(26-16-7-8-17-27(26)34-30)31-24-14-5-6-15-25(24)32(37)35(31)20-28(36)33-19-21-10-3-2-4-11-21/h2-18,31,34H,19-20H2,1H3,(H,33,36)/t31-/m0/s1
InChIKeyRTSPBXYUUOGAHE-HKBQPEDESA-N
MW501.59 g/mol
LogP5.71
Rot. Bonds7

About N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide

N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 40932184) has the molecular formula C32H27N3O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
PubChem CID40932184
Molecular FormulaC32H27N3O3
Molecular Weight501.59 g/mol
Exact Mass501.21
IUPAC NameN-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
SMILESCOc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccccc2)c1
InChIInChI=1S/C32H27N3O3/c1-38-23-13-9-12-22(18-23)30-29(26-16-7-8-17-27(26)34-30)31-24-14-5-6-15-25(24)32(37)35(31)20-28(36)33-19-21-10-3-2-4-11-21/h2-18,31,34H,19-20H2,1H3,(H,33,36)/t31-/m0/s1
InChIKeyRTSPBXYUUOGAHE-HKBQPEDESA-N
XLogP5.71
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044
2-[[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 41002856
N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]propanehydrazide
CID 3464828
N-[2-(dimethylamino)ethyl]-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide;hydrochloride
CID 163326817
methyl 2-[(1R)-1-(2-naphthalen-2-yl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 41002685
(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031820
N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 45133696
2-[[2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 40975955
N-(4-fluorophenyl)-2-[(1S)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 41285083
methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
CID 7325251
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N'-phenylacetohydrazide
CID 3975387
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41285075

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide (CID 40932184) is N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide is COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The InChIKey is RTSPBXYUUOGAHE-HKBQPEDESA-N. The full InChI is InChI=1S/C32H27N3O3/c1-38-23-13-9-12-22(18-23)30-29(26-16-7-8-17-27(26)34-30)31-24-14-5-6-15-25(24)32(37)35(31)20-28(36)33-19-21-10-3-2-4-11-21/h2-18,31,34H,19-20H2,1H3,(H,33,36)/t31-/m0/s1.
What are the key properties of N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 501.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 40932184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).