1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

C24H27ClFN3 — CID 167540997

IUPAC1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(C)c(Cl)c2F)CC1
InChIInChI=1S/C24H27ClFN3/c1-15-3-6-20-19(13-15)18-7-10-27-24(23(18)28-20)8-11-29(12-9-24)14-17-5-4-16(2)21(25)22(17)26/h3-6,13,27-28H,7-12,14H2,1-2H3
InChIKeyDKIVPCCNLCCMPA-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.21
Rot. Bonds2

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

1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (PubChem CID 167540997) has the molecular formula C24H27ClFN3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
PubChem CID167540997
Molecular FormulaC24H27ClFN3
Molecular Weight411.95 g/mol
Exact Mass411.19
IUPAC Name1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(C)c(Cl)c2F)CC1
InChIInChI=1S/C24H27ClFN3/c1-15-3-6-20-19(13-15)18-7-10-27-24(23(18)28-20)8-11-29(12-9-24)14-17-5-4-16(2)21(25)22(17)26/h3-6,13,27-28H,7-12,14H2,1-2H3
InChIKeyDKIVPCCNLCCMPA-UHFFFAOYSA-N
XLogP5.21
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (CID 167540997) is 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is Cc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(C)c(Cl)c2F)CC1.
What is the InChIKey of 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The InChIKey is DKIVPCCNLCCMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3/c1-15-3-6-20-19(13-15)18-7-10-27-24(23(18)28-20)8-11-29(12-9-24)14-17-5-4-16(2)21(25)22(17)26/h3-6,13,27-28H,7-12,14H2,1-2H3.
What are the key properties of 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] has a molecular weight of 411.95 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chloro-2-fluoro-4-methylphenyl)methyl]-6-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 167540997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).