2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine

C19H26ClN3 — CID 101196668

IUPAC2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine
SMILESClc1ccc2ccn(CCN3CCCC4CCCCN4C3)c2c1
InChIInChI=1S/C19H26ClN3/c20-17-7-6-16-8-11-22(19(16)14-17)13-12-21-9-3-5-18-4-1-2-10-23(18)15-21/h6-8,11,14,18H,1-5,9-10,12-13,15H2
InChIKeyCDXXRGRFQZMRRQ-UHFFFAOYSA-N
MW331.89 g/mol
LogP4.20
Rot. Bonds3

About 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine

2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine (PubChem CID 101196668) has the molecular formula C19H26ClN3 and a molecular weight of 331.89 g/mol. Its IUPAC name is 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine.

Molecular Properties

Compound Name2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine
PubChem CID101196668
Molecular FormulaC19H26ClN3
Molecular Weight331.89 g/mol
Exact Mass331.18
IUPAC Name2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine
SMILESClc1ccc2ccn(CCN3CCCC4CCCCN4C3)c2c1
InChIInChI=1S/C19H26ClN3/c20-17-7-6-16-8-11-22(19(16)14-17)13-12-21-9-3-5-18-4-1-2-10-23(18)15-21/h6-8,11,14,18H,1-5,9-10,12-13,15H2
InChIKeyCDXXRGRFQZMRRQ-UHFFFAOYSA-N
XLogP4.20
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine with MolForge

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Related Compounds

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2-(6-chloroindol-1-yl)-N-cyclopentylacetamide
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CID 67583801
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CID 135074562
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CID 62563402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine?
The IUPAC name of 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine (CID 101196668) is 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine.
What is the SMILES notation for 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine?
The canonical SMILES for 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine is Clc1ccc2ccn(CCN3CCCC4CCCCN4C3)c2c1.
What is the InChIKey of 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine?
The InChIKey is CDXXRGRFQZMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3/c20-17-7-6-16-8-11-22(19(16)14-17)13-12-21-9-3-5-18-4-1-2-10-23(18)15-21/h6-8,11,14,18H,1-5,9-10,12-13,15H2.
What are the key properties of 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine?
2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine has a molecular weight of 331.89 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-chloroindol-1-yl)ethyl]-3,4,5,5a,6,7,8,9-octahydro-1H-pyrido[1,2-c][1,3]diazepine is sourced from PubChem (CID 101196668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).