(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one

C19H20ClN3O2 — CID 94664365

IUPAC(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(C2CC2)C1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C19H20ClN3O2/c20-12-1-4-16-14(8-12)15-10-22(6-5-17(15)21-16)19(25)11-7-18(24)23(9-11)13-2-3-13/h1,4,8,11,13,21H,2-3,5-7,9-10H2/t11-/m0/s1
InChIKeyMRMSNDLWEGDYEE-NSHDSACASA-N
MW357.84 g/mol
LogP2.72
Rot. Bonds2

About (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one

(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one (PubChem CID 94664365) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
PubChem CID94664365
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(C2CC2)C1)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C19H20ClN3O2/c20-12-1-4-16-14(8-12)15-10-22(6-5-17(15)21-16)19(25)11-7-18(24)23(9-11)13-2-3-13/h1,4,8,11,13,21H,2-3,5-7,9-10H2/t11-/m0/s1
InChIKeyMRMSNDLWEGDYEE-NSHDSACASA-N
XLogP2.72
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one
CID 70720374
(4R)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 94664366
(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
(5S)-1-cyclopentyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)piperidin-2-one
CID 26318760
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
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
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-cyclohexylmethanone;(1-cyanocyclopropyl)carbamic acid
CID 71205639
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 166299369

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one?
The IUPAC name of (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one (CID 94664365) is (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one is O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one?
The InChIKey is MRMSNDLWEGDYEE-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-12-1-4-16-14(8-12)15-10-22(6-5-17(15)21-16)19(25)11-7-18(24)23(9-11)13-2-3-13/h1,4,8,11,13,21H,2-3,5-7,9-10H2/t11-/m0/s1.
What are the key properties of (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one?
(4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one has a molecular weight of 357.84 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1-cyclopropylpyrrolidin-2-one is sourced from PubChem (CID 94664365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).