1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate

C28H29ClN2O4 — CID 44658564

IUPAC1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
SMILESCC(=O)[O-].CCOc1cc(C2[NH2+]CCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H25ClN2O2.C2H4O2/c1-2-30-24-15-17(11-12-23(24)31-16-18-7-3-5-9-21(18)27)25-26-20(13-14-28-25)19-8-4-6-10-22(19)29-26;1-2(3)4/h3-12,15,25,28-29H,2,13-14,16H2,1H3;1H3,(H,3,4)
InChIKeyRIHIMVXABCRJNQ-UHFFFAOYSA-N
MW493.00 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate

1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate (PubChem CID 44658564) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
PubChem CID44658564
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
SMILESCC(=O)[O-].CCOc1cc(C2[NH2+]CCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H25ClN2O2.C2H4O2/c1-2-30-24-15-17(11-12-23(24)31-16-18-7-3-5-9-21(18)27)25-26-20(13-14-28-25)19-8-4-6-10-22(19)29-26;1-2(3)4/h3-12,15,25,28-29H,2,13-14,16H2,1H3;1H3,(H,3,4)
InChIKeyRIHIMVXABCRJNQ-UHFFFAOYSA-N
XLogP3.76
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate 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)-1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 1427165
acetic acid;1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993541
1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3835682
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-cyanoacetamide
CID 20994358
1-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3290270
(1S)-1-[3-[[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6570666
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The IUPAC name of 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate (CID 44658564) is 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate is CC(=O)[O-].CCOc1cc(C2[NH2+]CCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1Cl.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
The InChIKey is RIHIMVXABCRJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2.C2H4O2/c1-2-30-24-15-17(11-12-23(24)31-16-18-7-3-5-9-21(18)27)25-26-20(13-14-28-25)19-8-4-6-10-22(19)29-26;1-2(3)4/h3-12,15,25,28-29H,2,13-14,16H2,1H3;1H3,(H,3,4).
What are the key properties of 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate?
1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate has a molecular weight of 493.00 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate is sourced from PubChem (CID 44658564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).