(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C33H36ClFN4O3 — CID 54762145

IUPAC(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCN1CCN(CCCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C33H36ClFN4O3/c1-37-17-19-38(20-18-37)15-2-3-21-41-26-9-4-23(5-10-26)32-31-28(29-22-24(34)6-13-30(29)36-31)14-16-39(32)33(40)42-27-11-7-25(35)8-12-27/h4-13,22,32,36H,2-3,14-21H2,1H3
InChIKeyWZNXEZUAPCZMAZ-UHFFFAOYSA-N
MW591.13 g/mol
LogP6.51
Rot. Bonds8

About (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 54762145) has the molecular formula C33H36ClFN4O3 and a molecular weight of 591.13 g/mol. Its IUPAC name is (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID54762145
Molecular FormulaC33H36ClFN4O3
Molecular Weight591.13 g/mol
Exact Mass590.25
IUPAC Name(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCN1CCN(CCCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C33H36ClFN4O3/c1-37-17-19-38(20-18-37)15-2-3-21-41-26-9-4-23(5-10-26)32-31-28(29-22-24(34)6-13-30(29)36-31)14-16-39(32)33(40)42-27-11-7-25(35)8-12-27/h4-13,22,32,36H,2-3,14-21H2,1H3
InChIKeyWZNXEZUAPCZMAZ-UHFFFAOYSA-N
XLogP6.51
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

Emvododstat
CID 49787172
6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 3973224
6-Chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indole-2-carboxamide
CID 50759119
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methoxyphenyl)methanone
CID 117937360
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-chlorophenyl)methanone
CID 117937362
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 117937367
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 117937396
[1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol
CID 16187525
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 155561846
[6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 117937361
1'-[(3-Chloro-2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
CID 156124435
2-[6-Chloro-1-(3-propan-2-yloxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanamine
CID 46906385

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 54762145) is (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CN1CCN(CCCCOc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(=O)Oc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is WZNXEZUAPCZMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN4O3/c1-37-17-19-38(20-18-37)15-2-3-21-41-26-9-4-23(5-10-26)32-31-28(29-22-24(34)6-13-30(29)36-31)14-16-39(32)33(40)42-27-11-7-25(35)8-12-27/h4-13,22,32,36H,2-3,14-21H2,1H3.
What are the key properties of (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 591.13 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-chloro-1-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 54762145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).