10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

C25H26N2O — CID 91478492

IUPAC10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCCCOc1cc(-c2cccc3[nH]c4c(c23)CCNCC4)cc2ccccc12
InChIInChI=1S/C25H26N2O/c1-2-14-28-24-16-18(15-17-6-3-4-7-19(17)24)20-8-5-9-23-25(20)21-10-12-26-13-11-22(21)27-23/h3-9,15-16,26-27H,2,10-14H2,1H3
InChIKeyQQXFLUIVMMAUKK-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.47
Rot. Bonds4

About 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 91478492) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID91478492
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESCCCOc1cc(-c2cccc3[nH]c4c(c23)CCNCC4)cc2ccccc12
InChIInChI=1S/C25H26N2O/c1-2-14-28-24-16-18(15-17-6-3-4-7-19(17)24)20-8-5-9-23-25(20)21-10-12-26-13-11-22(21)27-23/h3-9,15-16,26-27H,2,10-14H2,1H3
InChIKeyQQXFLUIVMMAUKK-UHFFFAOYSA-N
XLogP5.47
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 91478492) is 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is CCCOc1cc(-c2cccc3[nH]c4c(c23)CCNCC4)cc2ccccc12.
What is the InChIKey of 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is QQXFLUIVMMAUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-2-14-28-24-16-18(15-17-6-3-4-7-19(17)24)20-8-5-9-23-25(20)21-10-12-26-13-11-22(21)27-23/h3-9,15-16,26-27H,2,10-14H2,1H3.
What are the key properties of 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 370.50 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-propoxynaphthalen-2-yl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 91478492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).