3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one

C28H27ClN2O2 — CID 83285652

IUPAC3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cc(C(CC(=O)N2CCCC2)c2cccc(Oc3ccc(Cl)cc3)c2)c2ccccc21
InChIInChI=1S/C28H27ClN2O2/c1-30-19-26(24-9-2-3-10-27(24)30)25(18-28(32)31-15-4-5-16-31)20-7-6-8-23(17-20)33-22-13-11-21(29)12-14-22/h2-3,6-14,17,19,25H,4-5,15-16,18H2,1H3
InChIKeyNKKMMJUPHXURLJ-UHFFFAOYSA-N
MW458.99 g/mol
LogP6.77
Rot. Bonds6

About 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one

3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 83285652) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID83285652
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Name3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCn1cc(C(CC(=O)N2CCCC2)c2cccc(Oc3ccc(Cl)cc3)c2)c2ccccc21
InChIInChI=1S/C28H27ClN2O2/c1-30-19-26(24-9-2-3-10-27(24)30)25(18-28(32)31-15-4-5-16-31)20-7-6-8-23(17-20)33-22-13-11-21(29)12-14-22/h2-3,6-14,17,19,25H,4-5,15-16,18H2,1H3
InChIKeyNKKMMJUPHXURLJ-UHFFFAOYSA-N
XLogP6.77
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 83285658
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CID 93064354
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylindol-3-yl)-3-(3-phenoxyphenyl)propan-1-one
CID 4689798
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 83273427
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
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3-(3-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(1-methylindol-3-yl)propan-1-one
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(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
CID 98443953
(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064396
3-(1-methylindol-3-yl)-3-(3-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 42774723
3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 83285652) is 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one is Cn1cc(C(CC(=O)N2CCCC2)c2cccc(Oc3ccc(Cl)cc3)c2)c2ccccc21.
What is the InChIKey of 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NKKMMJUPHXURLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c1-30-19-26(24-9-2-3-10-27(24)30)25(18-28(32)31-15-4-5-16-31)20-7-6-8-23(17-20)33-22-13-11-21(29)12-14-22/h2-3,6-14,17,19,25H,4-5,15-16,18H2,1H3.
What are the key properties of 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one?
3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 458.99 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)phenyl]-3-(1-methylindol-3-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 83285652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).