6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H21ClN2O — CID 4993316

IUPAC6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN2O/c1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-8,12,19,22-23H,2,9-11H2,1H3
InChIKeyHMXJWHQWGVWHGP-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.85
Rot. Bonds4

About 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4993316) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4993316
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1
InChIInChI=1S/C20H21ClN2O/c1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-8,12,19,22-23H,2,9-11H2,1H3
InChIKeyHMXJWHQWGVWHGP-UHFFFAOYSA-N
XLogP4.85
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 145496088
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
1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3912406
2-[4-(6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylethanamine
CID 4986997
4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol;hydrochloride
CID 162645384
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
4-[(1S)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzene-1,2-diol
CID 92727171
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522314
N-[4-(6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]acetamide;methane
CID 162011668

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4993316) is 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCCOc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is HMXJWHQWGVWHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-8,12,19,22-23H,2,9-11H2,1H3.
What are the key properties of 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 340.85 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4993316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).