(3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one

C25H26N2O4 — CID 134866796

IUPAC(3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@]3(O)CCCC[C@@]23C(=O)n2ccc3ccccc32)cc1
InChIInChI=1S/C25H26N2O4/c1-31-20-10-8-18(9-11-20)17-27-22(28)16-24(30)13-4-5-14-25(24,27)23(29)26-15-12-19-6-2-3-7-21(19)26/h2-3,6-12,15,30H,4-5,13-14,16-17H2,1H3/t24-,25-/m0/s1
InChIKeySNLDFQFZWXTYMZ-DQEYMECFSA-N
MW418.49 g/mol
LogP3.77
Rot. Bonds4

About (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one

(3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one (PubChem CID 134866796) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one
PubChem CID134866796
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one
SMILESCOc1ccc(CN2C(=O)C[C@@]3(O)CCCC[C@@]23C(=O)n2ccc3ccccc32)cc1
InChIInChI=1S/C25H26N2O4/c1-31-20-10-8-18(9-11-20)17-27-22(28)16-24(30)13-4-5-14-25(24,27)23(29)26-15-12-19-6-2-3-7-21(19)26/h2-3,6-12,15,30H,4-5,13-14,16-17H2,1H3/t24-,25-/m0/s1
InChIKeySNLDFQFZWXTYMZ-DQEYMECFSA-N
XLogP3.77
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidin-3-yl] acetate
CID 135011560
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
1-[(4-methoxyphenyl)methyl]-1,7-diazaspiro[3.4]octane-2,8-dione
CID 53474889
8-(1-fluorocyclobutanecarbonyl)-1-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 131685000
2-indol-1-yl-N-[(4-methoxyphenyl)methyl]acetamide
CID 4224442
3-benzyl-2-(4-methoxybenzoyl)-1,3-diazaspiro[4.4]non-1-en-4-one
CID 155932973
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264
5-(indole-1-carbonyl)-5-(2-methylpropyl)pyrrolidin-2-one
CID 16663831
1-hydroxy-N-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 140694545
1-[(4-methoxyphenyl)methyl]-2-oxopyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 175025712

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one?
The IUPAC name of (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one (CID 134866796) is (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one is COc1ccc(CN2C(=O)C[C@@]3(O)CCCC[C@@]23C(=O)n2ccc3ccccc32)cc1.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one?
The InChIKey is SNLDFQFZWXTYMZ-DQEYMECFSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-31-20-10-8-18(9-11-20)17-27-22(28)16-24(30)13-4-5-14-25(24,27)23(29)26-15-12-19-6-2-3-7-21(19)26/h2-3,6-12,15,30H,4-5,13-14,16-17H2,1H3/t24-,25-/m0/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one?
(3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one has a molecular weight of 418.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-hydroxy-7a-(indole-1-carbonyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-3H-indol-2-one is sourced from PubChem (CID 134866796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).