(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide

C21H20ClN3O2 — CID 25395725

IUPAC(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1c(-c2ccccc2)[nH]c2c(CNC(=O)[C@@H]3CCC(=O)N3)cc(Cl)cc12
InChIInChI=1S/C21H20ClN3O2/c1-12-16-10-15(22)9-14(11-23-21(27)17-7-8-18(26)24-17)20(16)25-19(12)13-5-3-2-4-6-13/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyLMHZFMHTOGLYTD-KRWDZBQOSA-N
MW381.86 g/mol
LogP3.69
Rot. Bonds4

About (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 25395725) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID25395725
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1c(-c2ccccc2)[nH]c2c(CNC(=O)[C@@H]3CCC(=O)N3)cc(Cl)cc12
InChIInChI=1S/C21H20ClN3O2/c1-12-16-10-15(22)9-14(11-23-21(27)17-7-8-18(26)24-17)20(16)25-19(12)13-5-3-2-4-6-13/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyLMHZFMHTOGLYTD-KRWDZBQOSA-N
XLogP3.69
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 25395725) is (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide is Cc1c(-c2ccccc2)[nH]c2c(CNC(=O)[C@@H]3CCC(=O)N3)cc(Cl)cc12.
What is the InChIKey of (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LMHZFMHTOGLYTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-12-16-10-15(22)9-14(11-23-21(27)17-7-8-18(26)24-17)20(16)25-19(12)13-5-3-2-4-6-13/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 381.86 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 25395725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).