(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

C19H17Cl2N3O — CID 121344423

IUPAC(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C19H17Cl2N3O/c1-22-19(25)16-9-13-11-4-2-3-5-15(11)23-18(13)17(24-16)12-7-6-10(20)8-14(12)21/h2-8,16-17,23-24H,9H2,1H3,(H,22,25)/t16-,17-/m1/s1
InChIKeyNYQQAUFZYQGHNF-IAGOWNOFSA-N
MW374.27 g/mol
LogP3.82
Rot. Bonds2

About (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide

(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 121344423) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID121344423
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIInChI=1S/C19H17Cl2N3O/c1-22-19(25)16-9-13-11-4-2-3-5-15(11)23-18(13)17(24-16)12-7-6-10(20)8-14(12)21/h2-8,16-17,23-24H,9H2,1H3,(H,22,25)/t16-,17-/m1/s1
InChIKeyNYQQAUFZYQGHNF-IAGOWNOFSA-N
XLogP3.82
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;ethane
CID 145074655
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987146
(1S,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 121344420
methyl (1S,3S)-1-(2-chloro-4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 121344373
1-(5-chloro-2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555543
1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 121344365
acetic acid;1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993560
(1R,3S)-1-(2,4-dichlorophenyl)-6,7-difluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 121344417
(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 141400029
methyl 1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 2815837
methyl (1S,3S)-1-(2,3,4-trifluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074674
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 121344423) is (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1.
What is the InChIKey of (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is NYQQAUFZYQGHNF-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-22-19(25)16-9-13-11-4-2-3-5-15(11)23-18(13)17(24-16)12-7-6-10(20)8-14(12)21/h2-8,16-17,23-24H,9H2,1H3,(H,22,25)/t16-,17-/m1/s1.
What are the key properties of (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 374.27 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 121344423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).