1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone

C23H25ClN2O4 — CID 10224508

IUPAC1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
SMILESCC(=O)n1ccc2cccc(OCC(O)CN3CCC(Oc4ccc(Cl)cc4)C3)c21
InChIInChI=1S/C23H25ClN2O4/c1-16(27)26-12-9-17-3-2-4-22(23(17)26)29-15-19(28)13-25-11-10-21(14-25)30-20-7-5-18(24)6-8-20/h2-9,12,19,21,28H,10-11,13-15H2,1H3
InChIKeyPIUYRTBFRFXGSW-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.85
Rot. Bonds7

About 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone

1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone (PubChem CID 10224508) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
PubChem CID10224508
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
SMILESCC(=O)n1ccc2cccc(OCC(O)CN3CCC(Oc4ccc(Cl)cc4)C3)c21
InChIInChI=1S/C23H25ClN2O4/c1-16(27)26-12-9-17-3-2-4-22(23(17)26)29-15-19(28)13-25-11-10-21(14-25)30-20-7-5-18(24)6-8-20/h2-9,12,19,21,28H,10-11,13-15H2,1H3
InChIKeyPIUYRTBFRFXGSW-UHFFFAOYSA-N
XLogP3.85
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-[3-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
CID 10277288
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850
2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 154072204
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
CID 10206693
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
CID 70108048
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide
CID 10226384
N-[4-fluoro-2-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10136007

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone?
The IUPAC name of 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone (CID 10224508) is 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone.
What is the SMILES notation for 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone?
The canonical SMILES for 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone is CC(=O)n1ccc2cccc(OCC(O)CN3CCC(Oc4ccc(Cl)cc4)C3)c21.
What is the InChIKey of 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone?
The InChIKey is PIUYRTBFRFXGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-16(27)26-12-9-17-3-2-4-22(23(17)26)29-15-19(28)13-25-11-10-21(14-25)30-20-7-5-18(24)6-8-20/h2-9,12,19,21,28H,10-11,13-15H2,1H3.
What are the key properties of 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone?
1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone has a molecular weight of 428.92 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone is sourced from PubChem (CID 10224508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).