5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide

C25H20ClN3O4 — CID 169229641

IUPAC5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C25H20ClN3O4/c1-14-2-5-18(27-24(30)15-3-7-22-23(12-15)33-9-8-32-22)13-20(14)29-25(31)21-11-16-10-17(26)4-6-19(16)28-21/h2-7,10-13,28H,8-9H2,1H3,(H,27,30)(H,29,31)
InChIKeyVFBGZMCMRXXDBC-UHFFFAOYSA-N
MW461.91 g/mol
LogP5.41
Rot. Bonds4

About 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide

5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide (PubChem CID 169229641) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide
PubChem CID169229641
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C25H20ClN3O4/c1-14-2-5-18(27-24(30)15-3-7-22-23(12-15)33-9-8-32-22)13-20(14)29-25(31)21-11-16-10-17(26)4-6-19(16)28-21/h2-7,10-13,28H,8-9H2,1H3,(H,27,30)(H,29,31)
InChIKeyVFBGZMCMRXXDBC-UHFFFAOYSA-N
XLogP5.41
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methyl-3-pyridinyl]-5-methyl-1H-indole-2-carboxamide
CID 168935355
5-chloro-N-(2,5-dimethylphenyl)-1H-indole-2-carboxamide
CID 113207220
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1H-indole-2-carboxamide
CID 110863295
N-(6-acetamido-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-chloro-1H-indole-2-carboxamide
CID 91582494
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332
N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229512
N-[4-methyl-3-[[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229445
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
5-chloro-N-[4-methoxy-3-[(2-methylbenzoyl)amino]phenyl]-1H-indole-2-carboxamide
CID 46323222
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide (CID 169229641) is 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide?
The InChIKey is VFBGZMCMRXXDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-14-2-5-18(27-24(30)15-3-7-22-23(12-15)33-9-8-32-22)13-20(14)29-25(31)21-11-16-10-17(26)4-6-19(16)28-21/h2-7,10-13,28H,8-9H2,1H3,(H,27,30)(H,29,31).
What are the key properties of 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide?
5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 169229641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).