6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine

C16H13ClN2O2 — CID 102909590

IUPAC6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc3cc[nH]c3c1)OCO2
InChIInChI=1S/C16H13ClN2O2/c17-12-6-15-16(21-9-20-15)7-14(12)19-8-10-1-2-11-3-4-18-13(11)5-10/h1-7,18-19H,8-9H2
InChIKeyQRQCVJUZVDWDHH-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.16
Rot. Bonds3

About 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine

6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 102909590) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID102909590
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine
SMILESClc1cc2c(cc1NCc1ccc3cc[nH]c3c1)OCO2
InChIInChI=1S/C16H13ClN2O2/c17-12-6-15-16(21-9-20-15)7-14(12)19-8-10-1-2-11-3-4-18-13(11)5-10/h1-7,18-19H,8-9H2
InChIKeyQRQCVJUZVDWDHH-UHFFFAOYSA-N
XLogP4.16
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102909447
6-chloro-N-(1H-pyrrol-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 62329070
4-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]benzene-1,2-diol
CID 43685816
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
N-[(4-bromophenyl)methyl]-6-chloro-1,3-benzodioxol-5-amine
CID 43685775
6-chloro-N-[(4-cyclopropylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 79969403
3-chloro-2-fluoro-N-(1H-indol-6-ylmethyl)aniline
CID 102909401
6-chloro-N-(pyridin-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685814
2-bromo-5-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102911508
2-chloro-4-N-(1H-indol-6-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 102910164
6-chloro-N-(1H-pyrazol-5-ylmethyl)-1,3-benzodioxol-5-amine
CID 43685924
4-bromo-3-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 107619291

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine (CID 102909590) is 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine is Clc1cc2c(cc1NCc1ccc3cc[nH]c3c1)OCO2.
What is the InChIKey of 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is QRQCVJUZVDWDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-12-6-15-16(21-9-20-15)7-14(12)19-8-10-1-2-11-3-4-18-13(11)5-10/h1-7,18-19H,8-9H2.
What are the key properties of 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine?
6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 300.75 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1H-indol-6-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 102909590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).