(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

C29H30N2O2 — CID 93064396

IUPAC(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCc1cccc2c([C@@H](CC(=O)N3CCCC3)c3cccc(Oc4ccccc4)c3)c[nH]c12
InChIInChI=1S/C29H30N2O2/c1-2-21-10-9-15-25-27(20-30-29(21)25)26(19-28(32)31-16-6-7-17-31)22-11-8-14-24(18-22)33-23-12-4-3-5-13-23/h3-5,8-15,18,20,26,30H,2,6-7,16-17,19H2,1H3/t26-/m0/s1
InChIKeyFUOVRIPMKKZCFP-SANMLTNESA-N
MW438.57 g/mol
LogP6.67
Rot. Bonds7

About (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one

(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 93064396) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID93064396
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCc1cccc2c([C@@H](CC(=O)N3CCCC3)c3cccc(Oc4ccccc4)c3)c[nH]c12
InChIInChI=1S/C29H30N2O2/c1-2-21-10-9-15-25-27(20-30-29(21)25)26(19-28(32)31-16-6-7-17-31)22-11-8-14-24(18-22)33-23-12-4-3-5-13-23/h3-5,8-15,18,20,26,30H,2,6-7,16-17,19H2,1H3/t26-/m0/s1
InChIKeyFUOVRIPMKKZCFP-SANMLTNESA-N
XLogP6.67
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 46133735
N-ethoxy-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 42778032
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 4110048
1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 46131414
3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propanoic acid
CID 42802172
3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666875
3-(7-ethyl-1H-indol-3-yl)-N-(furan-2-ylmethyl)-3-(3-phenoxyphenyl)propanamide
CID 4006072
(3R)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 93122356
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 93122378
1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 46122904
3-(7-ethyl-1H-indol-3-yl)-3-(3-phenylmethoxyphenyl)propanoic acid
CID 42774239
1-(4-acetylpiperazin-1-yl)-3-(1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 42802265

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 93064396) is (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is CCc1cccc2c([C@@H](CC(=O)N3CCCC3)c3cccc(Oc4ccccc4)c3)c[nH]c12.
What is the InChIKey of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FUOVRIPMKKZCFP-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O2/c1-2-21-10-9-15-25-27(20-30-29(21)25)26(19-28(32)31-16-6-7-17-31)22-11-8-14-24(18-22)33-23-12-4-3-5-13-23/h3-5,8-15,18,20,26,30H,2,6-7,16-17,19H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one?
(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 438.57 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 93064396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).