(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C22H21N3O3 — CID 71826365

IUPAC(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc12
InChIInChI=1S/C22H21N3O3/c1-27-19-7-8-20(28-2)21-15(19)11-17(24-21)22(26)25-10-9-14-13-5-3-4-6-16(13)23-18(14)12-25/h3-8,11,23-24H,9-10,12H2,1-2H3
InChIKeyHMCABWVUJLQWLT-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.86
Rot. Bonds3

About (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 71826365) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID71826365
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESCOc1ccc(OC)c2[nH]c(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc12
InChIInChI=1S/C22H21N3O3/c1-27-19-7-8-20(28-2)21-15(19)11-17(24-21)22(26)25-10-9-14-13-5-3-4-6-16(13)23-18(14)12-25/h3-8,11,23-24H,9-10,12H2,1-2H3
InChIKeyHMCABWVUJLQWLT-UHFFFAOYSA-N
XLogP3.86
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 127253642
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42507311
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 146123223
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110867184

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 71826365) is (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is COc1ccc(OC)c2[nH]c(C(=O)N3CCc4c([nH]c5ccccc45)C3)cc12.
What is the InChIKey of (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is HMCABWVUJLQWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-19-7-8-20(28-2)21-15(19)11-17(24-21)22(26)25-10-9-14-13-5-3-4-6-16(13)23-18(14)12-25/h3-8,11,23-24H,9-10,12H2,1-2H3.
What are the key properties of (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
(4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 375.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethoxy-1H-indol-2-yl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 71826365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).