1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

C24H28F2N2O2 — CID 164823347

IUPAC1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3c(F)cc(F)cc23)[C@@H]1C1CCC(O)CC1
InChIInChI=1S/C24H28F2N2O2/c1-3-5-6-16-13-19-18-11-15(25)12-20(26)22(18)27-23(19)24(28(16)21(30)4-2)14-7-9-17(29)10-8-14/h2,11-12,14,16-17,24,27,29H,3,5-10,13H2,1H3/t14?,16-,17?,24-/m0/s1
InChIKeyPIUMGEUDTSKPRE-ASPKPATCSA-N
MW414.50 g/mol
LogP4.61
Rot. Bonds4

About 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (PubChem CID 164823347) has the molecular formula C24H28F2N2O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
PubChem CID164823347
Molecular FormulaC24H28F2N2O2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC Name1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3c(F)cc(F)cc23)[C@@H]1C1CCC(O)CC1
InChIInChI=1S/C24H28F2N2O2/c1-3-5-6-16-13-19-18-11-15(25)12-20(26)22(18)27-23(19)24(28(16)21(30)4-2)14-7-9-17(29)10-8-14/h2,11-12,14,16-17,24,27,29H,3,5-10,13H2,1H3/t14?,16-,17?,24-/m0/s1
InChIKeyPIUMGEUDTSKPRE-ASPKPATCSA-N
XLogP4.61
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,3S)-3-butyl-6,8-difluoro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823337
1-[(1R,3S)-3-butyl-6,8-difluoro-1-(2-methylpyrazol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 171054067
pentyl N-[4-[(1S,3S)-3-butyl-6,8-difluoro-2-(3-trimethylsilylprop-2-ynoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]carbamate
CID 171054115
pentyl N-[3-[(1S,3S)-3-butyl-2-(2-chloroacetyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 164823392
1-[1-(4-aminophenyl)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 156644945
1-[(1S,3R)-1-(4-aminophenyl)-3-(butylamino)-6,8-difluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 156644983
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 164823282
1-[(1S,3R)-3-(butylamino)-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 157135390
(1S,3S)-3-butyl-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 164823367
N,N'-diamino-4-(6,8-difluoro-2-prop-2-ynoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzenecarboximidamide
CID 156644995
1-[(5S,7S)-7-(4-aminophenyl)-5-butyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-yn-1-one
CID 155138222
1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171054000

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (CID 164823347) is 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is C#CC(=O)N1[C@@H](CCCC)Cc2c([nH]c3c(F)cc(F)cc23)[C@@H]1C1CCC(O)CC1.
What is the InChIKey of 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The InChIKey is PIUMGEUDTSKPRE-ASPKPATCSA-N. The full InChI is InChI=1S/C24H28F2N2O2/c1-3-5-6-16-13-19-18-11-15(25)12-20(26)22(18)27-23(19)24(28(16)21(30)4-2)14-7-9-17(29)10-8-14/h2,11-12,14,16-17,24,27,29H,3,5-10,13H2,1H3/t14?,16-,17?,24-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one has a molecular weight of 414.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-butyl-6,8-difluoro-1-(4-hydroxycyclohexyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 164823347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).