N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide

C19H19Cl3N3O+ — CID 98206938

IUPACN-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide
SMILESCC1(C)/C(=C/[C@@H](NC(=O)[n+]2ccccc2)C(Cl)(Cl)Cl)Nc2ccccc21
InChIInChI=1S/C19H18Cl3N3O/c1-18(2)13-8-4-5-9-14(13)23-15(18)12-16(19(20,21)22)24-17(26)25-10-6-3-7-11-25/h3-12,16,23H,1-2H3/p+1/b15-12-/t16-/m1/s1
InChIKeyYTAMOBZUKLNHRB-RTYFKUQISA-O
MW411.74 g/mol
LogP4.56
Rot. Bonds2

About N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide

N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide (PubChem CID 98206938) has the molecular formula C19H19Cl3N3O+ and a molecular weight of 411.74 g/mol. Its IUPAC name is N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide
PubChem CID98206938
Molecular FormulaC19H19Cl3N3O+
Molecular Weight411.74 g/mol
Exact Mass410.06
IUPAC NameN-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide
SMILESCC1(C)/C(=C/[C@@H](NC(=O)[n+]2ccccc2)C(Cl)(Cl)Cl)Nc2ccccc21
InChIInChI=1S/C19H18Cl3N3O/c1-18(2)13-8-4-5-9-14(13)23-15(18)12-16(19(20,21)22)24-17(26)25-10-6-3-7-11-25/h3-12,16,23H,1-2H3/p+1/b15-12-/t16-/m1/s1
InChIKeyYTAMOBZUKLNHRB-RTYFKUQISA-O
XLogP4.56
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,3E)-1,3-bis(3,3-dimethyl-1H-indol-2-ylidene)propan-2-one
CID 89469297
(2E)-2-[(E)-but-2-enylidene]-3,3-dimethyl-1H-indole
CID 142032346
1-(9-methyl-10H-acridin-9-yl)ethanone
CID 162143762
3,3-dimethyl-1H-indol-2-one;ethanol
CID 158151574
1-chloro-9,9-dimethyl-10H-acridine
CID 151923654
N-(3-methyl-2-oxo-1H-indol-3-yl)propanamide
CID 148811384
N-methyl-2-[(3R)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetamide
CID 125489947
(2E)-2-[(2E)-2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-6-[2-(3,3-dimethyl-1H-indol-2-ylidene)ethylidene]-N-methylcyclohexan-1-imine
CID 174001765
2-[(E,3E)-3-(3,3-dimethyl-1H-indol-2-ylidene)prop-1-enyl]-3,3-dimethylindole
CID 118988971
methyl 9-phenyl-10H-acridine-9-carboxylate
CID 13466258
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
methyl 2-[(3S)-3-methyl-2-sulfanylidene-1H-indol-3-yl]acetate
CID 125489935

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide?
The IUPAC name of N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide (CID 98206938) is N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide.
What is the SMILES notation for N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide?
The canonical SMILES for N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide is CC1(C)/C(=C/[C@@H](NC(=O)[n+]2ccccc2)C(Cl)(Cl)Cl)Nc2ccccc21.
What is the InChIKey of N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide?
The InChIKey is YTAMOBZUKLNHRB-RTYFKUQISA-O. The full InChI is InChI=1S/C19H18Cl3N3O/c1-18(2)13-8-4-5-9-14(13)23-15(18)12-16(19(20,21)22)24-17(26)25-10-6-3-7-11-25/h3-12,16,23H,1-2H3/p+1/b15-12-/t16-/m1/s1.
What are the key properties of N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide?
N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide has a molecular weight of 411.74 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3Z)-1,1,1-trichloro-3-(3,3-dimethyl-1H-indol-2-ylidene)propan-2-yl]pyridin-1-ium-1-carboxamide is sourced from PubChem (CID 98206938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).