N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C28H25N3O5 — CID 143579118

IUPACN-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3c(c2)OCO3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N3O5/c1-34-13-12-31-26(21-15-29-22-9-5-4-6-18(21)22)25(19-7-2-3-8-20(19)28(31)33)27(32)30-17-10-11-23-24(14-17)36-16-35-23/h2-11,14-15,25-26,29H,12-13,16H2,1H3,(H,30,32)
InChIKeyAUKIKRMRAQTFPO-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.46
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143579118) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID143579118
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3c(c2)OCO3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C28H25N3O5/c1-34-13-12-31-26(21-15-29-22-9-5-4-6-18(21)22)25(19-7-2-3-8-20(19)28(31)33)27(32)30-17-10-11-23-24(14-17)36-16-35-23/h2-11,14-15,25-26,29H,12-13,16H2,1H3,(H,30,32)
InChIKeyAUKIKRMRAQTFPO-UHFFFAOYSA-N
XLogP4.46
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 143579118) is N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3c(c2)OCO3)C1c1c[nH]c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is AUKIKRMRAQTFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-34-13-12-31-26(21-15-29-22-9-5-4-6-18(21)22)25(19-7-2-3-8-20(19)28(31)33)27(32)30-17-10-11-23-24(14-17)36-16-35-23/h2-11,14-15,25-26,29H,12-13,16H2,1H3,(H,30,32).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143579118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).