(1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C21H20ClN4O+ — CID 7305585

IUPAC(1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O/c1-27-14-6-7-18-16(10-14)15-8-9-23-20(21(15)25-18)17-11-24-26-19(17)12-2-4-13(22)5-3-12/h2-7,10-11,20,23,25H,8-9H2,1H3,(H,24,26)/p+1/t20-/m0/s1
InChIKeyKEURUDOIFSKUJR-FQEVSTJZSA-O
MW379.87 g/mol
LogP3.43
Rot. Bonds3

About (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 7305585) has the molecular formula C21H20ClN4O+ and a molecular weight of 379.87 g/mol. Its IUPAC name is (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID7305585
Molecular FormulaC21H20ClN4O+
Molecular Weight379.87 g/mol
Exact Mass379.13
IUPAC Name(1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O/c1-27-14-6-7-18-16(10-14)15-8-9-23-20(21(15)25-18)17-11-24-26-19(17)12-2-4-13(22)5-3-12/h2-7,10-11,20,23,25H,8-9H2,1H3,(H,24,26)/p+1/t20-/m0/s1
InChIKeyKEURUDOIFSKUJR-FQEVSTJZSA-O
XLogP3.43
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
6-methoxy-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
2-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)acetate
CID 5215808
6-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium chloride
CID 44658935
6-methoxy-1-(3-methoxy-4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 5170233
1-(2,4-dichlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4596586
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 1426983
1-(2-chloro-4-methoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3986399
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 6991296
1-butyl-6-hydroxy-5-[(1R)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-2-sulfanylidenepyrimidin-4-one
CID 7068496

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 7305585) is (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is KEURUDOIFSKUJR-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H19ClN4O/c1-27-14-6-7-18-16(10-14)15-8-9-23-20(21(15)25-18)17-11-24-26-19(17)12-2-4-13(22)5-3-12/h2-7,10-11,20,23,25H,8-9H2,1H3,(H,24,26)/p+1/t20-/m0/s1.
What are the key properties of (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 379.87 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 7305585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).