3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one

C25H30N2O2 — CID 52537504

IUPAC3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC[C@H](C)CC2)cc1
InChIInChI=1S/C25H30N2O2/c1-18-6-5-16-27(17-15-18)24(28)14-13-22-21-7-3-4-8-23(21)26-25(22)19-9-11-20(29-2)12-10-19/h3-4,7-12,18,26H,5-6,13-17H2,1-2H3/t18-/m0/s1
InChIKeyXGWUPXSRWYRXJY-SFHVURJKSA-N
MW390.53 g/mol
LogP5.42
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one

3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one (PubChem CID 52537504) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one
PubChem CID52537504
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC[C@H](C)CC2)cc1
InChIInChI=1S/C25H30N2O2/c1-18-6-5-16-27(17-15-18)24(28)14-13-22-21-7-3-4-8-23(21)26-25(22)19-9-11-20(29-2)12-10-19/h3-4,7-12,18,26H,5-6,13-17H2,1-2H3/t18-/m0/s1
InChIKeyXGWUPXSRWYRXJY-SFHVURJKSA-N
XLogP5.42
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 85458363
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 18275748
N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 47088568
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55415175
2-[4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-N-phenylacetamide
CID 34433425
4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxamide
CID 49418941
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 134024061
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 55490748
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[5-fluoro-2-(4-methoxyphenyl)-1H-indol-3-yl]propan-1-one
CID 16595064
N-[cyclopropyl(phenyl)methyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 16580901
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one
CID 41014984
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(2-methylpropyl)propanamide
CID 17463237

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one (CID 52537504) is 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCC[C@H](C)CC2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one?
The InChIKey is XGWUPXSRWYRXJY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18-6-5-16-27(17-15-18)24(28)14-13-22-21-7-3-4-8-23(21)26-25(22)19-9-11-20(29-2)12-10-19/h3-4,7-12,18,26H,5-6,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one?
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one has a molecular weight of 390.53 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[(4S)-4-methylazepan-1-yl]propan-1-one is sourced from PubChem (CID 52537504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).