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

C20H18Cl2N4O — CID 141400029

IUPAC(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESC[C@@H]1N[C@H](C(=O)NN=Cc2ccc(Cl)cc2Cl)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H18Cl2N4O/c1-11-19-15(14-4-2-3-5-17(14)25-19)9-18(24-11)20(27)26-23-10-12-6-7-13(21)8-16(12)22/h2-8,10-11,18,24-25H,9H2,1H3,(H,26,27)/t11-,18-/m0/s1
InChIKeyDATFZUOCSFRSKW-VOJFVSQTSA-N
MW401.30 g/mol
LogP4.20
Rot. Bonds3

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

(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 141400029) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID141400029
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC Name(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
SMILESC[C@@H]1N[C@H](C(=O)NN=Cc2ccc(Cl)cc2Cl)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H18Cl2N4O/c1-11-19-15(14-4-2-3-5-17(14)25-19)9-18(24-11)20(27)26-23-10-12-6-7-13(21)8-16(12)22/h2-8,10-11,18,24-25H,9H2,1H3,(H,26,27)/t11-,18-/m0/s1
InChIKeyDATFZUOCSFRSKW-VOJFVSQTSA-N
XLogP4.20
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067071
(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067067
(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 171346212
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
(1R,3R)-1-(2,4-dichlorophenyl)-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 121344423
N-[(2,4-dichlorophenyl)methylideneamino]-3-propan-2-yl-1H-indole-2-carboxamide
CID 70121828
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-indole-3-carboxamide
CID 5339824
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
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

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide (CID 141400029) is (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is C[C@@H]1N[C@H](C(=O)NN=Cc2ccc(Cl)cc2Cl)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is DATFZUOCSFRSKW-VOJFVSQTSA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c1-11-19-15(14-4-2-3-5-17(14)25-19)9-18(24-11)20(27)26-23-10-12-6-7-13(21)8-16(12)22/h2-8,10-11,18,24-25H,9H2,1H3,(H,26,27)/t11-,18-/m0/s1.
What are the key properties of (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide?
(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 141400029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).