(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide

C23H25Cl2N3O — CID 31854198

IUPAC(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)[C@]2(C)CC2(Cl)Cl)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H25Cl2N3O/c1-22(14-23(22,24)25)21(29)27-12-18(15-8-10-16(11-9-15)28(2)3)19-13-26-20-7-5-4-6-17(19)20/h4-11,13,18,26H,12,14H2,1-3H3,(H,27,29)/t18-,22+/m1/s1
InChIKeyHWXFOWKAPSJQIW-GCJKJVERSA-N
MW430.38 g/mol
LogP5.07
Rot. Bonds6

About (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 31854198) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
PubChem CID31854198
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)[C@]2(C)CC2(Cl)Cl)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C23H25Cl2N3O/c1-22(14-23(22,24)25)21(29)27-12-18(15-8-10-16(11-9-15)28(2)3)19-13-26-20-7-5-4-6-17(19)20/h4-11,13,18,26H,12,14H2,1-3H3,(H,27,29)/t18-,22+/m1/s1
InChIKeyHWXFOWKAPSJQIW-GCJKJVERSA-N
XLogP5.07
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 43005305
2-(4-acetamidophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41084156
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]pyridine-4-carboxamide
CID 43004905
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 26918563
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 43004910
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 9464980
(3S)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 52511357
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethoxy)propanamide
CID 86949984
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 31851387

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide (CID 31854198) is (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide is CN(C)c1ccc([C@@H](CNC(=O)[C@]2(C)CC2(Cl)Cl)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is HWXFOWKAPSJQIW-GCJKJVERSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-22(14-23(22,24)25)21(29)27-12-18(15-8-10-16(11-9-15)28(2)3)19-13-26-20-7-5-4-6-17(19)20/h4-11,13,18,26H,12,14H2,1-3H3,(H,27,29)/t18-,22+/m1/s1.
What are the key properties of (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 430.38 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 31854198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).