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(6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone

C31H26ClFN2O — CID 11584124

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CCC(c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2)c1F
InChIInChI=1S/C31H26ClFN2O/c1-20-10-13-27(32)29(30(20)33)31(36)34-15-14-24(18-34)26-19-35(28-9-5-4-8-25(26)28)17-21-11-12-22-6-2-3-7-23(22)16-21/h2-13,16,19,24H,14-15,17-18H2,1H3
InChIKeyKUHBPTHJLDGOSC-UHFFFAOYSA-N
MW497.01 g/mol
LogP7.57
Rot. Bonds4

About (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone

(6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 11584124) has the molecular formula C31H26ClFN2O and a molecular weight of 497.01 g/mol. Its IUPAC name is (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID11584124
Molecular FormulaC31H26ClFN2O
Molecular Weight497.01 g/mol
Exact Mass496.17
IUPAC Name(6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CCC(c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2)c1F
InChIInChI=1S/C31H26ClFN2O/c1-20-10-13-27(32)29(30(20)33)31(36)34-15-14-24(18-34)26-19-35(28-9-5-4-8-25(26)28)17-21-11-12-22-6-2-3-7-23(22)16-21/h2-13,16,19,24H,14-15,17-18H2,1H3
InChIKeyKUHBPTHJLDGOSC-UHFFFAOYSA-N
XLogP7.57
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.01
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone (CID 11584124) is (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone is Cc1ccc(Cl)c(C(=O)N2CCC(c3cn(Cc4ccc5ccccc5c4)c4ccccc34)C2)c1F.
What is the InChIKey of (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is KUHBPTHJLDGOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O/c1-20-10-13-27(32)29(30(20)33)31(36)34-15-14-24(18-34)26-19-35(28-9-5-4-8-25(26)28)17-21-11-12-22-6-2-3-7-23(22)16-21/h2-13,16,19,24H,14-15,17-18H2,1H3.
What are the key properties of (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone?
(6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 497.01 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-fluoro-3-methylphenyl)-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11584124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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