7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C22H23N3O4 — CID 155384960

IUPAC7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCOc1cc2c(cc1OC)CCN(C=O)C2C(=O)Nc1c[nH]c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-3-29-20-11-16-14(10-19(20)28-2)8-9-25(13-26)21(16)22(27)24-18-12-23-17-7-5-4-6-15(17)18/h4-7,10-13,21,23H,3,8-9H2,1-2H3,(H,24,27)
InChIKeyUFHXCCAQGFGCJL-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.27
Rot. Bonds6

About 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 155384960) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID155384960
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCOc1cc2c(cc1OC)CCN(C=O)C2C(=O)Nc1c[nH]c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-3-29-20-11-16-14(10-19(20)28-2)8-9-25(13-26)21(16)22(27)24-18-12-23-17-7-5-4-6-15(17)18/h4-7,10-13,21,23H,3,8-9H2,1-2H3,(H,24,27)
InChIKeyUFHXCCAQGFGCJL-UHFFFAOYSA-N
XLogP3.27
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-1-[(1H-indol-3-ylamino)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384943
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
(1S)-1-[2-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155384937
1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
CID 139399488
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845
(1R)-7-ethoxy-6-methoxy-1-[4-(5-methoxy-1H-indol-3-yl)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399427
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
CID 155395912
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399434
7-ethoxy-6-methoxy-1-[(5-methoxy-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methoxy-1H-indole
CID 159616637
7-ethoxy-1-[2-(2H-indazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;3-(2H-indazol-3-yl)propanoic acid
CID 158959960
4-(3H-inden-1-yl)butanoic acid;1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 161124345

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 155384960) is 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCOc1cc2c(cc1OC)CCN(C=O)C2C(=O)Nc1c[nH]c2ccccc12.
What is the InChIKey of 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is UFHXCCAQGFGCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-29-20-11-16-14(10-19(20)28-2)8-9-25(13-26)21(16)22(27)24-18-12-23-17-7-5-4-6-15(17)18/h4-7,10-13,21,23H,3,8-9H2,1-2H3,(H,24,27).
What are the key properties of 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-formyl-N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 155384960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).