3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline

C17H17ClN2O — CID 63506789

IUPAC3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline
SMILESCOc1ccc2c(ccn2CCNc2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClN2O/c1-21-16-5-6-17-13(11-16)7-9-20(17)10-8-19-15-4-2-3-14(18)12-15/h2-7,9,11-12,19H,8,10H2,1H3
InChIKeyZVGVPWZDIDSJTL-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.42
Rot. Bonds5

About 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline

3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline (PubChem CID 63506789) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline
PubChem CID63506789
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline
SMILESCOc1ccc2c(ccn2CCNc2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClN2O/c1-21-16-5-6-17-13(11-16)7-9-20(17)10-8-19-15-4-2-3-14(18)12-15/h2-7,9,11-12,19H,8,10H2,1H3
InChIKeyZVGVPWZDIDSJTL-UHFFFAOYSA-N
XLogP4.42
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline (CID 63506789) is 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline is COc1ccc2c(ccn2CCNc2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline?
The InChIKey is ZVGVPWZDIDSJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-21-16-5-6-17-13(11-16)7-9-20(17)10-8-19-15-4-2-3-14(18)12-15/h2-7,9,11-12,19H,8,10H2,1H3.
What are the key properties of 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline?
3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline has a molecular weight of 300.79 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline is sourced from PubChem (CID 63506789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).