(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one

C19H22ClN3O3 — CID 94664366

IUPAC(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@H](C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1=O
InChIInChI=1S/C19H22ClN3O3/c1-26-7-6-22-10-12(8-18(22)24)19(25)23-5-4-17-15(11-23)14-9-13(20)2-3-16(14)21-17/h2-3,9,12,21H,4-8,10-11H2,1H3/t12-/m1/s1
InChIKeyCAWHCPRXMRXSSU-GFCCVEGCSA-N
MW375.86 g/mol
LogP2.20
Rot. Bonds4

About (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one

(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 94664366) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID94664366
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1C[C@H](C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1=O
InChIInChI=1S/C19H22ClN3O3/c1-26-7-6-22-10-12(8-18(22)24)19(25)23-5-4-17-15(11-23)14-9-13(20)2-3-16(14)21-17/h2-3,9,12,21H,4-8,10-11H2,1H3/t12-/m1/s1
InChIKeyCAWHCPRXMRXSSU-GFCCVEGCSA-N
XLogP2.20
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 94664365
4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 70720374
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 108743497
(4S)-4-[3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 29153945
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(oxolan-3-yl)methanone
CID 70749177
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715
methyl 2-[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757639
methyl 2-[(3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757642
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1-(methoxymethyl)cyclobutyl]methanone
CID 70786279
4-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 110346325
1-(3-methoxyphenyl)-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-2-one
CID 42946859

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one (CID 94664366) is (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1C[C@H](C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1=O.
What is the InChIKey of (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is CAWHCPRXMRXSSU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-26-7-6-22-10-12(8-18(22)24)19(25)23-5-4-17-15(11-23)14-9-13(20)2-3-16(14)21-17/h2-3,9,12,21H,4-8,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one?
(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 375.86 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 94664366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).