4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine

C45H47N7O5 — CID 167616714

IUPAC4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine
SMILESCCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cn[nH]c4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1cn[nH]c1
InChIInChI=1S/C23H23N3O2.C18H17NO3.C4H7N3/c1-2-23(28)26-12-11-20-13-19(8-9-21(20)26)17-4-6-18(7-5-17)22(27)10-3-16-14-24-25-15-16;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;5-1-4-2-6-7-3-4/h4-9,13-15H,2-3,10-12H2,1H3,(H,24,25);3-8,11H,2,9-10H2,1H3,(H,21,22);2-3H,1,5H2,(H,6,7)
InChIKeyLVQFPNIIAVBUPP-UHFFFAOYSA-N
MW765.91 g/mol
LogP7.41
Rot. Bonds10

About 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine

4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine (PubChem CID 167616714) has the molecular formula C45H47N7O5 and a molecular weight of 765.91 g/mol. Its IUPAC name is 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine.

Molecular Properties

Compound Name4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine
PubChem CID167616714
Molecular FormulaC45H47N7O5
Molecular Weight765.91 g/mol
Exact Mass765.36
IUPAC Name4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine
SMILESCCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cn[nH]c4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1cn[nH]c1
InChIInChI=1S/C23H23N3O2.C18H17NO3.C4H7N3/c1-2-23(28)26-12-11-20-13-19(8-9-21(20)26)17-4-6-18(7-5-17)22(27)10-3-16-14-24-25-15-16;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;5-1-4-2-6-7-3-4/h4-9,13-15H,2-3,10-12H2,1H3,(H,24,25);3-8,11H,2,9-10H2,1H3,(H,21,22);2-3H,1,5H2,(H,6,7)
InChIKeyLVQFPNIIAVBUPP-UHFFFAOYSA-N
XLogP7.41
TPSA178.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine with MolForge

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Related Compounds

4-[8-(7-methyl-1H-indazole-5-carbonyl)-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 145986022
4-[6-[(6-fluoro-1H-indazole-4-carbonyl)amino]-2,3-dihydro-1H-isoindol-4-yl]benzoic acid
CID 177665212
1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;5-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 158040892
3-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]cyclopentan-1-one;5-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 159034255
1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;5-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrrolidin-2-one;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 159575597
N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1-[(4-propan-2-ylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]cyclobutan-1-ol;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
CID 160266073
1-[(4-tert-butylphenyl)methyl]-5-(1H-pyrazol-4-yl)-2,3-dihydroindole;N-methyl-N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1,1,1-trifluoro-2-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]propan-2-ol
CID 160577511
N-methyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;N-phenyl-4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]benzamide;1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]phenyl]cyclobutan-1-ol;5-(1H-pyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
CID 160757992
4-[3-[(2S)-3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid
CID 117984207
4'-[(2S)-2-{[(trans-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)-carbonyl]amino}-3-(1H-indazol-6-ylamino)-3-oxopropyl]-2-methylbiphenyl-4-carboxylic acid
CID 117985160
4-[3-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]benzoic acid
CID 123594952
4-[4-[3-(1H-indazol-6-ylamino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoic acid
CID 123723572

Frequently Asked Questions

What is the IUPAC name of 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine?
The IUPAC name of 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine (CID 167616714) is 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine.
What is the SMILES notation for 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine?
The canonical SMILES for 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine is CCC(=O)N1CCc2cc(-c3ccc(C(=O)CCc4cn[nH]c4)cc3)ccc21.CCC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3)ccc21.NCc1cn[nH]c1.
What is the InChIKey of 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine?
The InChIKey is LVQFPNIIAVBUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2.C18H17NO3.C4H7N3/c1-2-23(28)26-12-11-20-13-19(8-9-21(20)26)17-4-6-18(7-5-17)22(27)10-3-16-14-24-25-15-16;1-2-17(20)19-10-9-15-11-14(7-8-16(15)19)12-3-5-13(6-4-12)18(21)22;5-1-4-2-6-7-3-4/h4-9,13-15H,2-3,10-12H2,1H3,(H,24,25);3-8,11H,2,9-10H2,1H3,(H,21,22);2-3H,1,5H2,(H,6,7).
What are the key properties of 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine?
4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine has a molecular weight of 765.91 g/mol, XLogP of 7.41, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoic acid;1-[4-(1-propanoyl-2,3-dihydroindol-5-yl)phenyl]-3-(1H-pyrazol-4-yl)propan-1-one;1H-pyrazol-4-ylmethanamine is sourced from PubChem (CID 167616714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).