2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine

C19H21ClN2O — CID 45497559

IUPAC2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccccc1CNCCc1c(C)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H21ClN2O/c1-13-16(17-11-15(20)7-8-18(17)22-13)9-10-21-12-14-5-3-4-6-19(14)23-2/h3-8,11,21-22H,9-10,12H2,1-2H3
InChIKeyZQQIFYIAWXOMNG-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.47
Rot. Bonds6

About 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine

2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine (PubChem CID 45497559) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
PubChem CID45497559
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccccc1CNCCc1c(C)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H21ClN2O/c1-13-16(17-11-15(20)7-8-18(17)22-13)9-10-21-12-14-5-3-4-6-19(14)23-2/h3-8,11,21-22H,9-10,12H2,1-2H3
InChIKeyZQQIFYIAWXOMNG-UHFFFAOYSA-N
XLogP4.47
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497558
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496893
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
2-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 2162369
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride
CID 71779188
1-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208022
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 113086011
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113086017
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]ethanesulfonamide
CID 113086048
N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 90485315
2-(4-chloro-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 46856354
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine (CID 45497559) is 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine is COc1ccccc1CNCCc1c(C)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The InChIKey is ZQQIFYIAWXOMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-13-16(17-11-15(20)7-8-18(17)22-13)9-10-21-12-14-5-3-4-6-19(14)23-2/h3-8,11,21-22H,9-10,12H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine has a molecular weight of 328.84 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 45497559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).