9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

C21H22Cl2N2 — CID 21129447

IUPAC9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc2c(c1Cl)c1c(n2CCCc2ccccc2)CCNCC1
InChIInChI=1S/C21H22Cl2N2/c22-17-8-9-19-20(21(17)23)16-10-12-24-13-11-18(16)25(19)14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,24H,4,7,10-14H2
InChIKeyZGOCZCJOVWLIAT-UHFFFAOYSA-N
MW373.33 g/mol
LogP5.27
Rot. Bonds4

About 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 21129447) has the molecular formula C21H22Cl2N2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID21129447
Molecular FormulaC21H22Cl2N2
Molecular Weight373.33 g/mol
Exact Mass372.12
IUPAC Name9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
SMILESClc1ccc2c(c1Cl)c1c(n2CCCc2ccccc2)CCNCC1
InChIInChI=1S/C21H22Cl2N2/c22-17-8-9-19-20(21(17)23)16-10-12-24-13-11-18(16)25(19)14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,24H,4,7,10-14H2
InChIKeyZGOCZCJOVWLIAT-UHFFFAOYSA-N
XLogP5.27
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole (CID 21129447) is 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is Clc1ccc2c(c1Cl)c1c(n2CCCc2ccccc2)CCNCC1.
What is the InChIKey of 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is ZGOCZCJOVWLIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2/c22-17-8-9-19-20(21(17)23)16-10-12-24-13-11-18(16)25(19)14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,24H,4,7,10-14H2.
What are the key properties of 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole?
9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 373.33 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dichloro-6-(3-phenylpropyl)-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 21129447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).