(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C29H30N2O2 — CID 93064354

IUPAC(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cc([C@@H](CC(=O)N2CCCC2)c2cccc(OCc3ccccc3)c2)c2ccccc21
InChIInChI=1S/C29H30N2O2/c1-30-20-27(25-14-5-6-15-28(25)30)26(19-29(32)31-16-7-8-17-31)23-12-9-13-24(18-23)33-21-22-10-3-2-4-11-22/h2-6,9-15,18,20,26H,7-8,16-17,19,21H2,1H3/t26-/m0/s1
InChIKeyZESOSVWCPJLTOR-SANMLTNESA-N
MW438.57 g/mol
LogP5.90
Rot. Bonds7

About (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 93064354) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID93064354
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cc([C@@H](CC(=O)N2CCCC2)c2cccc(OCc3ccccc3)c2)c2ccccc21
InChIInChI=1S/C29H30N2O2/c1-30-20-27(25-14-5-6-15-28(25)30)26(19-29(32)31-16-7-8-17-31)23-12-9-13-24(18-23)33-21-22-10-3-2-4-11-22/h2-6,9-15,18,20,26H,7-8,16-17,19,21H2,1H3/t26-/m0/s1
InChIKeyZESOSVWCPJLTOR-SANMLTNESA-N
XLogP5.90
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-3-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285650
3-(3-methoxy-4-phenylmethoxyphenyl)-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285649
3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285652
N-ethoxy-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)propanamide
CID 4674943
3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 42774633
3-(1-methylindol-3-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-phenylmethoxyphenyl)propanamide
CID 42778020
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 83285658
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723
3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 83285405
(3R)-3-(1-benzylindol-3-yl)-3-(4-methoxy-3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 98443665

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 93064354) is (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is Cn1cc([C@@H](CC(=O)N2CCCC2)c2cccc(OCc3ccccc3)c2)c2ccccc21.
What is the InChIKey of (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ZESOSVWCPJLTOR-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O2/c1-30-20-27(25-14-5-6-15-28(25)30)26(19-29(32)31-16-7-8-17-31)23-12-9-13-24(18-23)33-21-22-10-3-2-4-11-22/h2-6,9-15,18,20,26H,7-8,16-17,19,21H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
(3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 438.57 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylindol-3-yl)-3-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 93064354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).