6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H31ClN4O — CID 145496088

IUPAC6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCN1CCN(CCCOc2ccc(C3NCCc4c3[nH]c3ccc(Cl)cc43)cc2)CC1
InChIInChI=1S/C25H31ClN4O/c1-29-12-14-30(15-13-29)11-2-16-31-20-6-3-18(4-7-20)24-25-21(9-10-27-24)22-17-19(26)5-8-23(22)28-25/h3-8,17,24,27-28H,2,9-16H2,1H3
InChIKeyUXYIGHCDTLUQBK-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.07
Rot. Bonds6

About 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 145496088) has the molecular formula C25H31ClN4O and a molecular weight of 439.00 g/mol. Its IUPAC name is 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID145496088
Molecular FormulaC25H31ClN4O
Molecular Weight439.00 g/mol
Exact Mass438.22
IUPAC Name6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCN1CCN(CCCOc2ccc(C3NCCc4c3[nH]c3ccc(Cl)cc43)cc2)CC1
InChIInChI=1S/C25H31ClN4O/c1-29-12-14-30(15-13-29)11-2-16-31-20-6-3-18(4-7-20)24-25-21(9-10-27-24)22-17-19(26)5-8-23(22)28-25/h3-8,17,24,27-28H,2,9-16H2,1H3
InChIKeyUXYIGHCDTLUQBK-UHFFFAOYSA-N
XLogP4.07
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 143312652
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3912406
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 11525297
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
(4-chlorophenyl) 6-chloro-1-[4-[3-(4-methoxypiperidin-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155000671
2-[4-(6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylethanamine
CID 4986997
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium
CID 145496273
(3-methoxyphenyl) 6-chloro-1-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 155172935
2-methylpropyl 6-chloro-1-[4-(6-imidazol-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[6-(4-methylpiperazin-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 159078330

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 145496088) is 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CN1CCN(CCCOc2ccc(C3NCCc4c3[nH]c3ccc(Cl)cc43)cc2)CC1.
What is the InChIKey of 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is UXYIGHCDTLUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O/c1-29-12-14-30(15-13-29)11-2-16-31-20-6-3-18(4-7-20)24-25-21(9-10-27-24)22-17-19(26)5-8-23(22)28-25/h3-8,17,24,27-28H,2,9-16H2,1H3.
What are the key properties of 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 439.00 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 145496088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).