1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

C23H24ClF2N3O — CID 162670826

IUPAC1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2c(F)ccc(Cl)c2F)CC1
InChIInChI=1S/C23H24ClF2N3O/c1-30-14-2-5-20-16(12-14)15-6-9-27-23(22(15)28-20)7-10-29(11-8-23)13-17-19(25)4-3-18(24)21(17)26/h2-5,12,27-28H,6-11,13H2,1H3
InChIKeyAAUGJQJODHJQDG-UHFFFAOYSA-N
MW431.91 g/mol
LogP4.75
Rot. Bonds3

About 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (PubChem CID 162670826) has the molecular formula C23H24ClF2N3O and a molecular weight of 431.91 g/mol. Its IUPAC name is 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
PubChem CID162670826
Molecular FormulaC23H24ClF2N3O
Molecular Weight431.91 g/mol
Exact Mass431.16
IUPAC Name1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2c(F)ccc(Cl)c2F)CC1
InChIInChI=1S/C23H24ClF2N3O/c1-30-14-2-5-20-16(12-14)15-6-9-27-23(22(15)28-20)7-10-29(11-8-23)13-17-19(25)4-3-18(24)21(17)26/h2-5,12,27-28H,6-11,13H2,1H3
InChIKeyAAUGJQJODHJQDG-UHFFFAOYSA-N
XLogP4.75
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (CID 162670826) is 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2c(F)ccc(Cl)c2F)CC1.
What is the InChIKey of 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The InChIKey is AAUGJQJODHJQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3O/c1-30-14-2-5-20-16(12-14)15-6-9-27-23(22(15)28-20)7-10-29(11-8-23)13-17-19(25)4-3-18(24)21(17)26/h2-5,12,27-28H,6-11,13H2,1H3.
What are the key properties of 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] has a molecular weight of 431.91 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chloro-2,6-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 162670826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).