(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C26H26BrN2O3+ — CID 1426983

IUPAC(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(COc2ccc(Br)cc2)c1
InChIInChI=1S/C26H25BrN2O3/c1-30-20-8-9-23-22(14-20)21-11-12-28-25(26(21)29-23)16-3-10-24(31-2)17(13-16)15-32-19-6-4-18(27)5-7-19/h3-10,13-14,25,28-29H,11-12,15H2,1-2H3/p+1/t25-/m0/s1
InChIKeyXWXIBZTZTSLCSL-VWLOTQADSA-O
MW494.41 g/mol
LogP4.74
Rot. Bonds6

About (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 1426983) has the molecular formula C26H26BrN2O3+ and a molecular weight of 494.41 g/mol. Its IUPAC name is (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID1426983
Molecular FormulaC26H26BrN2O3+
Molecular Weight494.41 g/mol
Exact Mass493.11
IUPAC Name(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(COc2ccc(Br)cc2)c1
InChIInChI=1S/C26H25BrN2O3/c1-30-20-8-9-23-22(14-20)21-11-12-28-25(26(21)29-23)16-3-10-24(31-2)17(13-16)15-32-19-6-4-18(27)5-7-19/h3-10,13-14,25,28-29H,11-12,15H2,1-2H3/p+1/t25-/m0/s1
InChIKeyXWXIBZTZTSLCSL-VWLOTQADSA-O
XLogP4.74
TPSA60.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-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

(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1426984
6-methoxy-1-(3-methoxy-4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 5170233
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
(1R)-6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6955622
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
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-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 4746409
1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3926509
(1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 97046209
(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 7639723
6-methoxy-1-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 52993540
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (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) is (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(COc2ccc(Br)cc2)c1.
What is the InChIKey of (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is XWXIBZTZTSLCSL-VWLOTQADSA-O. The full InChI is InChI=1S/C26H25BrN2O3/c1-30-20-8-9-23-22(14-20)21-11-12-28-25(26(21)29-23)16-3-10-24(31-2)17(13-16)15-32-19-6-4-18(27)5-7-19/h3-10,13-14,25,28-29H,11-12,15H2,1-2H3/p+1/t25-/m0/s1.
What are the key properties of (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 494.41 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 1426983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).