(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

C26H32F2N4 — CID 164823367

IUPAC(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
SMILESCCCC[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccc(N3CCN(C)CC3)cc2)N1
InChIInChI=1S/C26H32F2N4/c1-3-4-5-19-16-22-21-14-18(27)15-23(28)25(21)30-26(22)24(29-19)17-6-8-20(9-7-17)32-12-10-31(2)11-13-32/h6-9,14-15,19,24,29-30H,3-5,10-13,16H2,1-2H3/t19-,24-/m0/s1
InChIKeyUFOLKIITHRISBW-CYFREDJKSA-N
MW438.57 g/mol
LogP4.99
Rot. Bonds5

About (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

(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 (PubChem CID 164823367) has the molecular formula C26H32F2N4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164823367
Molecular FormulaC26H32F2N4
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(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
SMILESCCCC[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccc(N3CCN(C)CC3)cc2)N1
InChIInChI=1S/C26H32F2N4/c1-3-4-5-19-16-22-21-14-18(27)15-23(28)25(21)30-26(22)24(29-19)17-6-8-20(9-7-17)32-12-10-31(2)11-13-32/h6-9,14-15,19,24,29-30H,3-5,10-13,16H2,1-2H3/t19-,24-/m0/s1
InChIKeyUFOLKIITHRISBW-CYFREDJKSA-N
XLogP4.99
TPSA34.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

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
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
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
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
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
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
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine
CID 163401519
4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide
CID 139431960
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
butane;ethane;1-(4-ethylphenyl)-4-methylpiperazine
CID 143709843
1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H]1Cc2c([nH]c3c(F)cc(F)cc23)[C@H](c2ccc(N3CCN(C)CC3)cc2)N1.
What is the InChIKey of (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?
The InChIKey is UFOLKIITHRISBW-CYFREDJKSA-N. The full InChI is InChI=1S/C26H32F2N4/c1-3-4-5-19-16-22-21-14-18(27)15-23(28)25(21)30-26(22)24(29-19)17-6-8-20(9-7-17)32-12-10-31(2)11-13-32/h6-9,14-15,19,24,29-30H,3-5,10-13,16H2,1-2H3/t19-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.57 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164823367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).