N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine

C21H18Cl2N3+ — CID 7024570

IUPACN-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N3/c1-13-20(15-6-2-3-7-18(15)25-13)21(26-19-8-4-5-11-24-19)14-9-10-16(22)17(23)12-14/h2-12,21,25H,1H3,(H,24,26)/p+1/t21-/m0/s1
InChIKeyIKBXYEIEFAOFAG-NRFANRHFSA-O
MW383.30 g/mol
LogP5.80
Rot. Bonds4

About N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine

N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine (PubChem CID 7024570) has the molecular formula C21H18Cl2N3+ and a molecular weight of 383.30 g/mol. Its IUPAC name is N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
PubChem CID7024570
Molecular FormulaC21H18Cl2N3+
Molecular Weight383.30 g/mol
Exact Mass382.09
IUPAC NameN-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N3/c1-13-20(15-6-2-3-7-18(15)25-13)21(26-19-8-4-5-11-24-19)14-9-10-16(22)17(23)12-14/h2-12,21,25H,1H3,(H,24,26)/p+1/t21-/m0/s1
InChIKeyIKBXYEIEFAOFAG-NRFANRHFSA-O
XLogP5.80
TPSA41.96 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine with MolForge

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Related Compounds

N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7164216
N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6972947
2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol
CID 2329798
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
3,5-dimethyl-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 3631684
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
4-methyl-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]pyridin-2-amine
CID 1404025
2-bromo-N-[(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 4125263
4-methoxy-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1404002
N-[(R)-1,3-benzodioxol-5-yl-(2-methyl-1H-indol-3-yl)methyl]-1,3-thiazol-2-amine
CID 1185898

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The IUPAC name of N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine (CID 7024570) is N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine.
What is the SMILES notation for N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The canonical SMILES for N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine is Cc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The InChIKey is IKBXYEIEFAOFAG-NRFANRHFSA-O. The full InChI is InChI=1S/C21H17Cl2N3/c1-13-20(15-6-2-3-7-18(15)25-13)21(26-19-8-4-5-11-24-19)14-9-10-16(22)17(23)12-14/h2-12,21,25H,1H3,(H,24,26)/p+1/t21-/m0/s1.
What are the key properties of N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine has a molecular weight of 383.30 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine is sourced from PubChem (CID 7024570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).