2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde

C18H23NO4 — CID 162888351

IUPAC2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(C2C(O)CC=C3CCN(C)C32)cc1OC
InChIInChI=1S/C18H23NO4/c1-19-7-6-11-4-5-14(21)17(18(11)19)13-9-16(23-3)15(22-2)8-12(13)10-20/h4,8-10,14,17-18,21H,5-7H2,1-3H3
InChIKeyBPLYDGFDIPPTEO-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.00
Rot. Bonds4

About 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde

2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde (PubChem CID 162888351) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde
PubChem CID162888351
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(C2C(O)CC=C3CCN(C)C32)cc1OC
InChIInChI=1S/C18H23NO4/c1-19-7-6-11-4-5-14(21)17(18(11)19)13-9-16(23-3)15(22-2)8-12(13)10-20/h4,8-10,14,17-18,21H,5-7H2,1-3H3
InChIKeyBPLYDGFDIPPTEO-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,15S,16R)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol
CID 163014826
(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
CID 162936543
4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 615152
(1S,15S,16R)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 162937885
5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
CID 163034166
(5S,5aS,7S,11bS,11cS)-5,7,9,10-tetramethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indole
CID 163034167
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
20-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-ol
CID 15560406
1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22406883
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde (CID 162888351) is 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)c(C2C(O)CC=C3CCN(C)C32)cc1OC.
What is the InChIKey of 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde?
The InChIKey is BPLYDGFDIPPTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-19-7-6-11-4-5-14(21)17(18(11)19)13-9-16(23-3)15(22-2)8-12(13)10-20/h4,8-10,14,17-18,21H,5-7H2,1-3H3.
What are the key properties of 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde?
2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde has a molecular weight of 317.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 162888351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).