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Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone

C29H34FN3O3 — CID 135381931

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
SMILESCOc1ccc2c3c([nH]c2c1)C(C(=O)C1CCC1)N(C(CO)c1ccccc1F)CC31CCNCC1
InChIInChI=1S/C29H34FN3O3/c1-36-19-9-10-21-23(15-19)32-26-25(21)29(11-13-31-14-12-29)17-33(27(26)28(35)18-5-4-6-18)24(16-34)20-7-2-3-8-22(20)30/h2-3,7-10,15,18,24,27,31-32,34H,4-6,11-14,16-17H2,1H3
InChIKeyBVHPEWMVCNSIJO-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.40
Rot. Bonds6

About Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone

Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (PubChem CID 135381931) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.

Molecular Properties

Compound NameCyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
PubChem CID135381931
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Namecyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone
SMILESCOc1ccc2c3c([nH]c2c1)C(C(=O)C1CCC1)N(C(CO)c1ccccc1F)CC31CCNCC1
InChIInChI=1S/C29H34FN3O3/c1-36-19-9-10-21-23(15-19)32-26-25(21)29(11-13-31-14-12-29)17-33(27(26)28(35)18-5-4-6-18)24(16-34)20-7-2-3-8-22(20)30/h2-3,7-10,15,18,24,27,31-32,34H,4-6,11-14,16-17H2,1H3
InChIKeyBVHPEWMVCNSIJO-UHFFFAOYSA-N
XLogP4.40
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?
The IUPAC name of Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone (CID 135381931) is cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?
The canonical SMILES for Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is COc1ccc2c3c([nH]c2c1)C(C(=O)C1CCC1)N(C(CO)c1ccccc1F)CC31CCNCC1.
What is the InChIKey of Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?
The InChIKey is BVHPEWMVCNSIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-36-19-9-10-21-23(15-19)32-26-25(21)29(11-13-31-14-12-29)17-33(27(26)28(35)18-5-4-6-18)24(16-34)20-7-2-3-8-22(20)30/h2-3,7-10,15,18,24,27,31-32,34H,4-6,11-14,16-17H2,1H3.
What are the key properties of Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone?
Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone has a molecular weight of 491.61 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclobutyl-[2-[1-(2-fluorophenyl)-2-hydroxyethyl]-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 135381931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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