N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide

C27H24N2O5 — CID 158788900

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)Cc1cccc2c1OCCO2)c1cccc2[nH]ccc12
InChIInChI=1S/C27H24N2O5/c30-19-9-7-17(8-10-19)15-23(29-27(32)21-4-2-5-22-20(21)11-12-28-22)24(31)16-18-3-1-6-25-26(18)34-14-13-33-25/h1-12,23,28,30H,13-16H2,(H,29,32)
InChIKeyISAIAQZTGNDPGS-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.80
Rot. Bonds7

About N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide

N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide (PubChem CID 158788900) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide
PubChem CID158788900
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)Cc1cccc2c1OCCO2)c1cccc2[nH]ccc12
InChIInChI=1S/C27H24N2O5/c30-19-9-7-17(8-10-19)15-23(29-27(32)21-4-2-5-22-20(21)11-12-28-22)24(31)16-18-3-1-6-25-26(18)34-14-13-33-25/h1-12,23,28,30H,13-16H2,(H,29,32)
InChIKeyISAIAQZTGNDPGS-UHFFFAOYSA-N
XLogP3.80
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide (CID 158788900) is N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide is O=C(NC(Cc1ccc(O)cc1)C(=O)Cc1cccc2c1OCCO2)c1cccc2[nH]ccc12.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide?
The InChIKey is ISAIAQZTGNDPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c30-19-9-7-17(8-10-19)15-23(29-27(32)21-4-2-5-22-20(21)11-12-28-22)24(31)16-18-3-1-6-25-26(18)34-14-13-33-25/h1-12,23,28,30H,13-16H2,(H,29,32).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]-1H-indole-4-carboxamide is sourced from PubChem (CID 158788900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).