2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]

C29H31FN4O — CID 135353441

IUPAC2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]
SMILESCOc1ccc2c3c([nH]c2c1)C(C)(c1ccccn1)N(Cc1ccccc1F)CC31CCNCC1
InChIInChI=1S/C29H31FN4O/c1-28(25-9-5-6-14-32-25)27-26(22-11-10-21(35-2)17-24(22)33-27)29(12-15-31-16-13-29)19-34(28)18-20-7-3-4-8-23(20)30/h3-11,14,17,31,33H,12-13,15-16,18-19H2,1-2H3
InChIKeyAKFIZVQLQXUXJC-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.11
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]

2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine] (PubChem CID 135353441) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine].

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]
PubChem CID135353441
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC Name2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]
SMILESCOc1ccc2c3c([nH]c2c1)C(C)(c1ccccn1)N(Cc1ccccc1F)CC31CCNCC1
InChIInChI=1S/C29H31FN4O/c1-28(25-9-5-6-14-32-25)27-26(22-11-10-21(35-2)17-24(22)33-27)29(12-15-31-16-13-29)19-34(28)18-20-7-3-4-8-23(20)30/h3-11,14,17,31,33H,12-13,15-16,18-19H2,1-2H3
InChIKeyAKFIZVQLQXUXJC-UHFFFAOYSA-N
XLogP5.11
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine] (CID 135353441) is 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine].
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine] is COc1ccc2c3c([nH]c2c1)C(C)(c1ccccn1)N(Cc1ccccc1F)CC31CCNCC1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]?
The InChIKey is AKFIZVQLQXUXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c1-28(25-9-5-6-14-32-25)27-26(22-11-10-21(35-2)17-24(22)33-27)29(12-15-31-16-13-29)19-34(28)18-20-7-3-4-8-23(20)30/h3-11,14,17,31,33H,12-13,15-16,18-19H2,1-2H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]?
2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine] has a molecular weight of 470.59 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-7-methoxy-1-methyl-1-pyridin-2-ylspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine] is sourced from PubChem (CID 135353441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).