2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide

C25H21N3O5 — CID 175904371

IUPAC2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide
SMILESCc1ccc2c(c1)c(C(N)=O)c(-c1ccc3c(c1)OCO3)n2Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H21N3O5/c1-14-2-8-19-18(10-14)22(24(26)29)23(17-7-9-20-21(11-17)33-13-32-20)28(19)12-15-3-5-16(6-4-15)25(30)27-31/h2-11,31H,12-13H2,1H3,(H2,26,29)(H,27,30)
InChIKeyZFECDOMQBRYNHT-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.61
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide

2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide (PubChem CID 175904371) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide
PubChem CID175904371
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide
SMILESCc1ccc2c(c1)c(C(N)=O)c(-c1ccc3c(c1)OCO3)n2Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H21N3O5/c1-14-2-8-19-18(10-14)22(24(26)29)23(17-7-9-20-21(11-17)33-13-32-20)28(19)12-15-3-5-16(6-4-15)25(30)27-31/h2-11,31H,12-13H2,1H3,(H2,26,29)(H,27,30)
InChIKeyZFECDOMQBRYNHT-UHFFFAOYSA-N
XLogP3.61
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 4597085
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 3328859
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732538
4-[[5-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-6-yl)pyrazol-1-yl]methyl]-N-hydroxybenzamide
CID 164522448
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
CID 53208829
3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one
CID 20864529
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide
CID 101126103
3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid
CID 139688814

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide (CID 175904371) is 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide is Cc1ccc2c(c1)c(C(N)=O)c(-c1ccc3c(c1)OCO3)n2Cc1ccc(C(=O)NO)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide?
The InChIKey is ZFECDOMQBRYNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-14-2-8-19-18(10-14)22(24(26)29)23(17-7-9-20-21(11-17)33-13-32-20)28(19)12-15-3-5-16(6-4-15)25(30)27-31/h2-11,31H,12-13H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide?
2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide has a molecular weight of 443.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 175904371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).