(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C23H23N3O4 — CID 46970719

IUPAC(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1cc(OC)c2cc(C(=O)N3CCc4[nH]c5ccc(OC)cc5c4C3)[nH]c2c1
InChIInChI=1S/C23H23N3O4/c1-28-13-4-5-18-15(8-13)17-12-26(7-6-19(17)24-18)23(27)21-11-16-20(25-21)9-14(29-2)10-22(16)30-3/h4-5,8-11,24-25H,6-7,12H2,1-3H3
InChIKeyKXFNJHQHEJRNKE-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.87
Rot. Bonds4

About (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 46970719) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID46970719
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1cc(OC)c2cc(C(=O)N3CCc4[nH]c5ccc(OC)cc5c4C3)[nH]c2c1
InChIInChI=1S/C23H23N3O4/c1-28-13-4-5-18-15(8-13)17-12-26(7-6-19(17)24-18)23(27)21-11-16-20(25-21)9-14(29-2)10-22(16)30-3/h4-5,8-11,24-25H,6-7,12H2,1-3H3
InChIKeyKXFNJHQHEJRNKE-UHFFFAOYSA-N
XLogP3.87
TPSA79.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5,6,7-trimethoxy-1-methylindol-2-yl)methanone
CID 42506820
(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 113090192
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 157058361
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 146041786
(3,4-dimethoxyphenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4839273
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 46970719) is (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1cc(OC)c2cc(C(=O)N3CCc4[nH]c5ccc(OC)cc5c4C3)[nH]c2c1.
What is the InChIKey of (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is KXFNJHQHEJRNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-13-4-5-18-15(8-13)17-12-26(7-6-19(17)24-18)23(27)21-11-16-20(25-21)9-14(29-2)10-22(16)30-3/h4-5,8-11,24-25H,6-7,12H2,1-3H3.
What are the key properties of (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 405.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1H-indol-2-yl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 46970719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).