(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C22H27N2O3+ — CID 7639723

IUPAC(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCCc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N2O3/c1-5-13-6-7-17-16(10-13)15-8-9-23-20(21(15)24-17)14-11-18(25-2)22(27-4)19(12-14)26-3/h6-7,10-12,20,23-24H,5,8-9H2,1-4H3/p+1/t20-/m1/s1
InChIKeyWIYBJWNXYVNYRM-HXUWFJFHSA-O
MW367.47 g/mol
LogP2.96
Rot. Bonds5

About (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 7639723) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
PubChem CID7639723
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
SMILESCCc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N2O3/c1-5-13-6-7-17-16(10-13)15-8-9-23-20(21(15)24-17)14-11-18(25-2)22(27-4)19(12-14)26-3/h6-7,10-12,20,23-24H,5,8-9H2,1-4H3/p+1/t20-/m1/s1
InChIKeyWIYBJWNXYVNYRM-HXUWFJFHSA-O
XLogP2.96
TPSA60.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium with MolForge

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Launch Full Analysis

Related Compounds

6-methoxy-1-(3-methoxy-4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 5170233
(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
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
(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
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 53305955
1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658209
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
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
methyl 2,3-dimethoxy-6-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]benzoate
CID 1426553
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504

Frequently Asked Questions

What is the IUPAC name of (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 7639723) is (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is CCc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
The InChIKey is WIYBJWNXYVNYRM-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H26N2O3/c1-5-13-6-7-17-16(10-13)15-8-9-23-20(21(15)24-17)14-11-18(25-2)22(27-4)19(12-14)26-3/h6-7,10-12,20,23-24H,5,8-9H2,1-4H3/p+1/t20-/m1/s1.
What are the key properties of (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?
(1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 367.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-ethyl-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 7639723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).