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

C25H26N2O — CID 21129405

IUPAC10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc2c(OCCCc3cccc4[nH]c5c(c34)CCNCC5)cccc2c1
InChIInChI=1S/C25H26N2O/c1-2-10-20-18(6-1)7-4-12-24(20)28-17-5-9-19-8-3-11-23-25(19)21-13-15-26-16-14-22(21)27-23/h1-4,6-8,10-12,26-27H,5,9,13-17H2
InChIKeyRJFQQNFJCDDIEN-UHFFFAOYSA-N
MW370.50 g/mol
LogP5.02
Rot. Bonds5

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

10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (PubChem CID 21129405) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
PubChem CID21129405
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
SMILESc1ccc2c(OCCCc3cccc4[nH]c5c(c34)CCNCC5)cccc2c1
InChIInChI=1S/C25H26N2O/c1-2-10-20-18(6-1)7-4-12-24(20)28-17-5-9-19-8-3-11-23-25(19)21-13-15-26-16-14-22(21)27-23/h1-4,6-8,10-12,26-27H,5,9,13-17H2
InChIKeyRJFQQNFJCDDIEN-UHFFFAOYSA-N
XLogP5.02
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The IUPAC name of 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole (CID 21129405) is 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole.
What is the SMILES notation for 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The canonical SMILES for 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is c1ccc2c(OCCCc3cccc4[nH]c5c(c34)CCNCC5)cccc2c1.
What is the InChIKey of 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
The InChIKey is RJFQQNFJCDDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-2-10-20-18(6-1)7-4-12-24(20)28-17-5-9-19-8-3-11-23-25(19)21-13-15-26-16-14-22(21)27-23/h1-4,6-8,10-12,26-27H,5,9,13-17H2.
What are the key properties of 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole?
10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole has a molecular weight of 370.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-naphthalen-1-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole is sourced from PubChem (CID 21129405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).