(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H22N2O3 — CID 7048356

IUPAC(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O3/c1-23-13-5-6-16-15(11-13)14-8-9-21-19(20(14)22-16)12-4-7-17(24-2)18(10-12)25-3/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m0/s1
InChIKeySCGLZZUIPFWLDI-IBGZPJMESA-N
MW338.41 g/mol
LogP3.43
Rot. Bonds4

About (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 7048356) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID7048356
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H22N2O3/c1-23-13-5-6-16-15(11-13)14-8-9-21-19(20(14)22-16)12-4-7-17(24-2)18(10-12)25-3/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m0/s1
InChIKeySCGLZZUIPFWLDI-IBGZPJMESA-N
XLogP3.43
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812
2-[2-methoxy-4-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]acetamide
CID 5296118
6-methoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4043917
6-methoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3481169
(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;6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993556
6-methoxy-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90485664
1-isoquinolin-6-yl-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4600398
6-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4000308
acetic acid;1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 52993553
1-(3-chloro-4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4678634
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3542185

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 7048356) is (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(OC)c1.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is SCGLZZUIPFWLDI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O3/c1-23-13-5-6-16-15(11-13)14-8-9-21-19(20(14)22-16)12-4-7-17(24-2)18(10-12)25-3/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 338.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 7048356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).