acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H21BrN2O3 — CID 52993553

IUPACacetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4)
InChIKeyWCBHXWCQGHPLOQ-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.26
Rot. Bonds2

About acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 52993553) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nameacetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID52993553
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Nameacetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCC(=O)O.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4)
InChIKeyWCBHXWCQGHPLOQ-UHFFFAOYSA-N
XLogP4.26
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 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

acetic acid;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
acetic acid;1-(2-chlorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993549
1-(2,5-dibromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4260691
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7048356
6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4000308
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
2-[(1S)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]acetic acid
CID 7038452
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
1-isoquinolin-6-yl-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4600398

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 52993553) is acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CC(=O)O.COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1.
What is the InChIKey of acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WCBHXWCQGHPLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 417.30 g/mol, XLogP of 4.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 52993553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).