1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H25F3N2 — CID 142609489

IUPAC1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCc1cc(F)c(C2c3[nH]c4c(c3CCN2CC(C)(C)F)=C=C=CC=4)c(F)c1
InChIInChI=1S/C24H25F3N2/c1-4-7-15-12-18(25)21(19(26)13-15)23-22-17(10-11-29(23)14-24(2,3)27)16-8-5-6-9-20(16)28-22/h6,9,12-13,23,28H,4,7,10-11,14H2,1-3H3
InChIKeyXLDUARXCOGDVKG-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.83
Rot. Bonds5

About 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 142609489) has the molecular formula C24H25F3N2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID142609489
Molecular FormulaC24H25F3N2
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCc1cc(F)c(C2c3[nH]c4c(c3CCN2CC(C)(C)F)=C=C=CC=4)c(F)c1
InChIInChI=1S/C24H25F3N2/c1-4-7-15-12-18(25)21(19(26)13-15)23-22-17(10-11-29(23)14-24(2,3)27)16-8-5-6-9-20(16)28-22/h6,9,12-13,23,28H,4,7,10-11,14H2,1-3H3
InChIKeyXLDUARXCOGDVKG-UHFFFAOYSA-N
XLogP3.83
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde
CID 135234634
6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane
CID 145386607
7-but-1-en-2-yl-1-[4-[(1-butylpyrrolidin-3-yl)methyl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
CID 170959918
2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid
CID 138726880
2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 164923506
(E)-3-[3,5-difluoro-4-[2-(2-hydroxy-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 166696295
3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenol
CID 134199573
2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol
CID 164924455
(1S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-fluorocyclopropyl)methanone
CID 175164923
(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 166661001
2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane
CID 164924255
1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130300773

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 142609489) is 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCc1cc(F)c(C2c3[nH]c4c(c3CCN2CC(C)(C)F)=C=C=CC=4)c(F)c1.
What is the InChIKey of 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is XLDUARXCOGDVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2/c1-4-7-15-12-18(25)21(19(26)13-15)23-22-17(10-11-29(23)14-24(2,3)27)16-8-5-6-9-20(16)28-22/h6,9,12-13,23,28H,4,7,10-11,14H2,1-3H3.
What are the key properties of 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 398.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-propylphenyl)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 142609489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).