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

C21H19ClN3+ — CID 7164216

IUPACN-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m0/s1
InChIKeyNMJYNSBYFFOCRI-NRFANRHFSA-O
MW348.86 g/mol
LogP5.15
Rot. Bonds4

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

N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine (PubChem CID 7164216) has the molecular formula C21H19ClN3+ and a molecular weight of 348.86 g/mol. Its IUPAC name is N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
PubChem CID7164216
Molecular FormulaC21H19ClN3+
Molecular Weight348.86 g/mol
Exact Mass348.13
IUPAC NameN-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
SMILESCc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m0/s1
InChIKeyNMJYNSBYFFOCRI-NRFANRHFSA-O
XLogP5.15
TPSA41.96 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.86
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7024570
N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
2-[(S)-(2-methyl-1H-indol-3-yl)-(pyridin-1-ium-2-ylamino)methyl]phenol
CID 6924222
N-[(R)-[4-(difluoromethoxy)phenyl]-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6972947
2-[(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]propanedinitrile
CID 53243435
2-[(R)-(2-methyl-1H-indol-3-yl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]phenol
CID 2329798
N-[(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]-4-fluoroaniline
CID 23821424
N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]aniline
CID 1403996
N-[(R)-(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
CID 1192851
4-methyl-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-4-ylmethyl]pyridin-2-amine
CID 1404025
2-bromo-N-[(R)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1189558
4-iodo-N-[(S)-(2-methyl-1H-indol-3-yl)-pyridin-3-ylmethyl]aniline
CID 1184822

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The IUPAC name of N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine (CID 7164216) is N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine.
What is the SMILES notation for N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The canonical SMILES for N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine is Cc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1cccc(Cl)c1.
What is the InChIKey of N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
The InChIKey is NMJYNSBYFFOCRI-NRFANRHFSA-O. The full InChI is InChI=1S/C21H18ClN3/c1-14-20(17-9-2-3-10-18(17)24-14)21(15-7-6-8-16(22)13-15)25-19-11-4-5-12-23-19/h2-13,21,24H,1H3,(H,23,25)/p+1/t21-/m0/s1.
What are the key properties of N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine?
N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine has a molecular weight of 348.86 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-chlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine is sourced from PubChem (CID 7164216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).