(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide

C23H24ClN3O2 — CID 159801977

IUPAC(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(N)cc2)N1C(=O)CCl
InChIInChI=1S/C23H24ClN3O2/c1-26(2)23(29)20-12-18-17-6-4-3-5-15(17)11-19(18)22(27(20)21(28)13-24)14-7-9-16(25)10-8-14/h3-10,20,22H,11-13,25H2,1-2H3/t20-,22+/m1/s1
InChIKeyNJXIIQLOLMISFS-IRLDBZIGSA-N
MW409.92 g/mol
LogP3.25
Rot. Bonds3

About (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide

(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide (PubChem CID 159801977) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide
PubChem CID159801977
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide
SMILESCN(C)C(=O)[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(N)cc2)N1C(=O)CCl
InChIInChI=1S/C23H24ClN3O2/c1-26(2)23(29)20-12-18-17-6-4-3-5-15(17)11-19(18)22(27(20)21(28)13-24)14-7-9-16(25)10-8-14/h3-10,20,22H,11-13,25H2,1-2H3/t20-,22+/m1/s1
InChIKeyNJXIIQLOLMISFS-IRLDBZIGSA-N
XLogP3.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl (1S,3R)-1-[4-(1-adamantylamino)phenyl]-2-(2-chloroacetyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxylate
CID 160788045
1-[(1S,3S)-1-[4-(1-bicyclo[1.1.1]pentanylamino)phenyl]-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
CID 147795156
1-[(1S,3S)-3-butyl-1-(4-morpholin-4-ylphenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-chloroethanone
CID 159928773
[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl] thiohypoiodite
CID 139446910
[[4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]benzoyl]amino]methyl thiohypoiodite
CID 139446744
(E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 148603901
methyl (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoate
CID 159367180
tert-butyl N-[5-[1-(4-cyanophenyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-5-oxopentyl]carbamate
CID 157242095
1-(4-aminophenyl)-N,N-dimethylpiperidine-2-carboxamide
CID 89155190
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 42925962
2-[3-[[5-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-2-pyridinyl]amino]azetidin-1-yl]ethanol
CID 164997557

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide?
The IUPAC name of (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide (CID 159801977) is (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide.
What is the SMILES notation for (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide?
The canonical SMILES for (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide is CN(C)C(=O)[C@H]1CC2=C(Cc3ccccc32)[C@H](c2ccc(N)cc2)N1C(=O)CCl.
What is the InChIKey of (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide?
The InChIKey is NJXIIQLOLMISFS-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-26(2)23(29)20-12-18-17-6-4-3-5-15(17)11-19(18)22(27(20)21(28)13-24)14-7-9-16(25)10-8-14/h3-10,20,22H,11-13,25H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide?
(1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-aminophenyl)-2-(2-chloroacetyl)-N,N-dimethyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridine-3-carboxamide is sourced from PubChem (CID 159801977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).