[2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

C31H33ClFN3O — CID 10239385

IUPAC[2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESCCN(CC)CCn1c(C2CCCN2C(=O)c2ccc(F)cc2)c(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C31H33ClFN3O/c1-3-34(4-2)19-20-35-27-17-14-24(32)21-26(27)29(22-9-6-5-7-10-22)30(35)28-11-8-18-36(28)31(37)23-12-15-25(33)16-13-23/h5-7,9-10,12-17,21,28H,3-4,8,11,18-20H2,1-2H3
InChIKeyKSQCHWHODJEPGA-UHFFFAOYSA-N
MW518.08 g/mol
LogP7.42
Rot. Bonds8

About [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone

[2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 10239385) has the molecular formula C31H33ClFN3O and a molecular weight of 518.08 g/mol. Its IUPAC name is [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID10239385
Molecular FormulaC31H33ClFN3O
Molecular Weight518.08 g/mol
Exact Mass517.23
IUPAC Name[2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
SMILESCCN(CC)CCn1c(C2CCCN2C(=O)c2ccc(F)cc2)c(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C31H33ClFN3O/c1-3-34(4-2)19-20-35-27-17-14-24(32)21-26(27)29(22-9-6-5-7-10-22)30(35)28-11-8-18-36(28)31(37)23-12-15-25(33)16-13-23/h5-7,9-10,12-17,21,28H,3-4,8,11,18-20H2,1-2H3
InChIKeyKSQCHWHODJEPGA-UHFFFAOYSA-N
XLogP7.42
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone (CID 10239385) is [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is CCN(CC)CCn1c(C2CCCN2C(=O)c2ccc(F)cc2)c(-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is KSQCHWHODJEPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O/c1-3-34(4-2)19-20-35-27-17-14-24(32)21-26(27)29(22-9-6-5-7-10-22)30(35)28-11-8-18-36(28)31(37)23-12-15-25(33)16-13-23/h5-7,9-10,12-17,21,28H,3-4,8,11,18-20H2,1-2H3.
What are the key properties of [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone?
[2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 518.08 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-1-[2-(diethylamino)ethyl]-3-phenylindol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 10239385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).