5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C25H31FN2 — CID 70863033

IUPAC5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2[C@H]2CCCC[C@H]2C2C=CC(F)=CC2)CCN(C)C1
InChIInChI=1S/C25H31FN2/c1-17-7-12-24-21(15-17)22-16-27(2)14-13-25(22)28(24)23-6-4-3-5-20(23)18-8-10-19(26)11-9-18/h7-8,10-12,15,18,20,23H,3-6,9,13-14,16H2,1-2H3/t18?,20-,23-/m0/s1
InChIKeyUPQDTQFZRVDVCF-YIZPITJQSA-N
MW378.54 g/mol
LogP6.10
Rot. Bonds2

About 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 70863033) has the molecular formula C25H31FN2 and a molecular weight of 378.54 g/mol. Its IUPAC name is 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID70863033
Molecular FormulaC25H31FN2
Molecular Weight378.54 g/mol
Exact Mass378.25
IUPAC Name5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2[C@H]2CCCC[C@H]2C2C=CC(F)=CC2)CCN(C)C1
InChIInChI=1S/C25H31FN2/c1-17-7-12-24-21(15-17)22-16-27(2)14-13-25(22)28(24)23-6-4-3-5-20(23)18-8-10-19(26)11-9-18/h7-8,10-12,15,18,20,23H,3-6,9,13-14,16H2,1-2H3/t18?,20-,23-/m0/s1
InChIKeyUPQDTQFZRVDVCF-YIZPITJQSA-N
XLogP6.10
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

5-[(1R,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclopropyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 70863042
2,8-dimethyl-5-(1,2,3,4-tetrahydroquinolin-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67378949
5-[(E)-2-cyclopropylprop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59455236
5-[(E)-2-fluoro-1,2-diphenylethenyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59455193
5-(2,6-dimethyl-4-pyridinyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 53371847
5-(6-cyclopropyl-3-pyridinyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 70863040
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
5-(2,2-diphenylethenyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59455232
2,8-dimethyl-5-(2-thiophen-3-ylethynyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59455244
2,8-dimethyl-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67312399
4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)benzenesulfonamide
CID 71007712
5-[2-(furan-3-yl)ethynyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 59455126

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 70863033) is 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)c1c(n2[C@H]2CCCC[C@H]2C2C=CC(F)=CC2)CCN(C)C1.
What is the InChIKey of 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is UPQDTQFZRVDVCF-YIZPITJQSA-N. The full InChI is InChI=1S/C25H31FN2/c1-17-7-12-24-21(15-17)22-16-27(2)14-13-25(22)28(24)23-6-4-3-5-20(23)18-8-10-19(26)11-9-18/h7-8,10-12,15,18,20,23H,3-6,9,13-14,16H2,1-2H3/t18?,20-,23-/m0/s1.
What are the key properties of 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 378.54 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)cyclohexyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 70863033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).