3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline

C16H15ClN2O — CID 102909165

IUPAC3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc3[nH]ccc3c2)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-5-3-13(9-14(16)17)19-10-11-2-4-15-12(8-11)6-7-18-15/h2-9,18-19H,10H2,1H3
InChIKeyDSAQTEMVJCGODY-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.44
Rot. Bonds4

About 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline

3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline (PubChem CID 102909165) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline
PubChem CID102909165
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc3[nH]ccc3c2)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-5-3-13(9-14(16)17)19-10-11-2-4-15-12(8-11)6-7-18-15/h2-9,18-19H,10H2,1H3
InChIKeyDSAQTEMVJCGODY-UHFFFAOYSA-N
XLogP4.44
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(1H-indol-5-ylmethylamino)phenol
CID 107678050
4-bromo-3-chloro-N-(1H-indol-5-ylmethyl)aniline
CID 107619194
N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride
CID 17221805
3-chloro-4-ethoxy-N-(1H-indol-6-ylmethyl)aniline
CID 102910079
4-chloro-3-fluoro-N-(1H-indol-5-ylmethyl)aniline;hydrochloride
CID 17221843
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
5-bromo-N-(1H-indol-5-ylmethyl)-2-methoxyaniline
CID 102910483
2-chloro-5-(1H-indol-5-ylmethylamino)benzamide
CID 102909673
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575
4-fluoro-N-(1H-indol-5-ylmethyl)-3-methylaniline
CID 102910801
N-[(4-methylphenyl)methyl]-1H-indol-5-amine
CID 28662234
N-[(4-ethylphenyl)methyl]-1H-indol-5-amine
CID 28546654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline?
The IUPAC name of 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline (CID 102909165) is 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline is COc1ccc(NCc2ccc3[nH]ccc3c2)cc1Cl.
What is the InChIKey of 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline?
The InChIKey is DSAQTEMVJCGODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-20-16-5-3-13(9-14(16)17)19-10-11-2-4-15-12(8-11)6-7-18-15/h2-9,18-19H,10H2,1H3.
What are the key properties of 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline?
3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline has a molecular weight of 286.76 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline is sourced from PubChem (CID 102909165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).