6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

C28H30ClN3O — CID 10004412

IUPAC6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESClc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCCOc2cccc3ccccc23)CC1
InChIInChI=1S/C28H30ClN3O/c29-21-9-10-25-24(19-21)23-11-14-30-28(27(23)31-25)12-16-32(17-13-28)15-4-18-33-26-8-3-6-20-5-1-2-7-22(20)26/h1-3,5-10,19,30-31H,4,11-18H2
InChIKeyVBSQIYOEDIWMNN-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.88
Rot. Bonds5

About 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (PubChem CID 10004412) has the molecular formula C28H30ClN3O and a molecular weight of 460.02 g/mol. Its IUPAC name is 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
PubChem CID10004412
Molecular FormulaC28H30ClN3O
Molecular Weight460.02 g/mol
Exact Mass459.21
IUPAC Name6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESClc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCCOc2cccc3ccccc23)CC1
InChIInChI=1S/C28H30ClN3O/c29-21-9-10-25-24(19-21)23-11-14-30-28(27(23)31-25)12-16-32(17-13-28)15-4-18-33-26-8-3-6-20-5-1-2-7-22(20)26/h1-3,5-10,19,30-31H,4,11-18H2
InChIKeyVBSQIYOEDIWMNN-UHFFFAOYSA-N
XLogP5.88
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (CID 10004412) is 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is Clc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCCOc2cccc3ccccc23)CC1.
What is the InChIKey of 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The InChIKey is VBSQIYOEDIWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O/c29-21-9-10-25-24(19-21)23-11-14-30-28(27(23)31-25)12-16-32(17-13-28)15-4-18-33-26-8-3-6-20-5-1-2-7-22(20)26/h1-3,5-10,19,30-31H,4,11-18H2.
What are the key properties of 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] has a molecular weight of 460.02 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-(3-naphthalen-1-yloxypropyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 10004412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).