1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol

C21H24ClN3O2 — CID 143312652

IUPAC1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C21H24ClN3O2/c1-23-11-15(26)12-27-16-5-2-13(3-6-16)20-21-17(8-9-24-20)18-10-14(22)4-7-19(18)25-21/h2-7,10,15,20,23-26H,8-9,11-12H2,1H3
InChIKeyJTTZCSOGCXUVSV-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.02
Rot. Bonds6

About 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol

1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 143312652) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
PubChem CID143312652
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C21H24ClN3O2/c1-23-11-15(26)12-27-16-5-2-13(3-6-16)20-21-17(8-9-24-20)18-10-14(22)4-7-19(18)25-21/h2-7,10,15,20,23-26H,8-9,11-12H2,1H3
InChIKeyJTTZCSOGCXUVSV-UHFFFAOYSA-N
XLogP3.02
TPSA69.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 145496088
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 11525297
(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
CID 157302978
7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane
CID 143312453
acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 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) is 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.
What is the InChIKey of 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is JTTZCSOGCXUVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-23-11-15(26)12-27-16-5-2-13(3-6-16)20-21-17(8-9-24-20)18-10-14(22)4-7-19(18)25-21/h2-7,10,15,20,23-26H,8-9,11-12H2,1H3.
What are the key properties of 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol?
1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 385.90 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 143312652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).