(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone

C22H25N3O2S — CID 110197612

IUPAC(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-14-3-6-19(28-14)21(26)25-11-8-22(9-12-25)20-16(7-10-23-22)17-13-15(27-2)4-5-18(17)24-20/h3-6,13,23-24H,7-12H2,1-2H3
InChIKeyYMGZDUXJBIKKAX-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.82
Rot. Bonds2

About (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone

(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone (PubChem CID 110197612) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
PubChem CID110197612
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(C(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C22H25N3O2S/c1-14-3-6-19(28-14)21(26)25-11-8-22(9-12-25)20-16(7-10-23-22)17-13-15(27-2)4-5-18(17)24-20/h3-6,13,23-24H,7-12H2,1-2H3
InChIKeyYMGZDUXJBIKKAX-UHFFFAOYSA-N
XLogP3.82
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone 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-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
The IUPAC name of (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone (CID 110197612) is (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone is COc1ccc2[nH]c3c(c2c1)CCNC31CCN(C(=O)c2ccc(C)s2)CC1.
What is the InChIKey of (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
The InChIKey is YMGZDUXJBIKKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-3-6-19(28-14)21(26)25-11-8-22(9-12-25)20-16(7-10-23-22)17-13-15(27-2)4-5-18(17)24-20/h3-6,13,23-24H,7-12H2,1-2H3.
What are the key properties of (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone?
(6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone has a molecular weight of 395.53 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-1'-yl)-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110197612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).