4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone

C78H74N16O12 — CID 91271102

IUPAC4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone
SMILESCNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.O=C(c1ccc(-c2nn(-c3ccc(C(=O)N4CCNCC4)cc3)c3ccccc23)cc1)N1CCNCC1
InChIInChI=1S/C29H30N6O2.C25H23N5O5.C24H21N5O5/c36-28(33-17-13-30-14-18-33)22-7-5-21(6-8-22)27-25-3-1-2-4-26(25)35(32-27)24-11-9-23(10-12-24)29(37)34-19-15-31-16-20-34;1-26-13-2-14-27-24(31)17-5-3-16(4-6-17)23-21-15-20(30(34)35)11-12-22(21)29(28-23)19-9-7-18(8-10-19)25(32)33;25-12-1-13-26-23(30)16-4-2-15(3-5-16)22-20-14-19(29(33)34)10-11-21(20)28(27-22)18-8-6-17(7-9-18)24(31)32/h1-12,30-31H,13-20H2;3-12,15,26H,2,13-14H2,1H3,(H,27,31)(H,32,33);2-11,14H,1,12-13,25H2,(H,26,30)(H,31,32)
InChIKeyGZYGGYJQBQFLTE-UHFFFAOYSA-N
MW1427.55 g/mol
LogP9.80
Rot. Bonds21

About 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone

4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 91271102) has the molecular formula C78H74N16O12 and a molecular weight of 1427.55 g/mol. Its IUPAC name is 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID91271102
Molecular FormulaC78H74N16O12
Molecular Weight1427.55 g/mol
Exact Mass1426.57
IUPAC Name4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone
SMILESCNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.O=C(c1ccc(-c2nn(-c3ccc(C(=O)N4CCNCC4)cc3)c3ccccc23)cc1)N1CCNCC1
InChIInChI=1S/C29H30N6O2.C25H23N5O5.C24H21N5O5/c36-28(33-17-13-30-14-18-33)22-7-5-21(6-8-22)27-25-3-1-2-4-26(25)35(32-27)24-11-9-23(10-12-24)29(37)34-19-15-31-16-20-34;1-26-13-2-14-27-24(31)17-5-3-16(4-6-17)23-21-15-20(30(34)35)11-12-22(21)29(28-23)19-9-7-18(8-10-19)25(32)33;25-12-1-13-26-23(30)16-4-2-15(3-5-16)22-20-14-19(29(33)34)10-11-21(20)28(27-22)18-8-6-17(7-9-18)24(31)32/h1-12,30-31H,13-20H2;3-12,15,26H,2,13-14H2,1H3,(H,27,31)(H,32,33);2-11,14H,1,12-13,25H2,(H,26,30)(H,31,32)
InChIKeyGZYGGYJQBQFLTE-UHFFFAOYSA-N
XLogP9.80
TPSA375.27 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001427.55
LogP ≤ 59.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone with MolForge

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Related Compounds

4-[3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9804238
4-[3-[4-[3-(Methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9826119
4-[3-(4-carbamoyl-phenyl)-5-nitro-1H-indazol-1-yl]-benzoic Acid
CID 9844043
4-[3-[4-(3-Hydroxypropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9847060
4-[3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid
CID 9961525
4-[3-[4-(3-Aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
CID 90752209
4-[3-(4-Carbamoylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
CID 91430571
4-[[(2S)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(dimethylamino)propanoyl]amino]benzoic acid
CID 117898812
4-[[4-[(3-Cyclohexyl-2-phenylindazole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]benzoic acid
CID 117899116
4-[3-(4-Methoxycarbonylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid
CID 157547911
4-[3-[4-(3-Aminopropylcarbamoyl)phenyl]indazol-1-yl]benzoic acid;4-[3-(4-methoxycarbonylphenyl)-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]indazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 157828352
tert-butyl 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoate;1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;(1S)-1-(4-nitrophenyl)ethanamine
CID 158010218

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone (CID 91271102) is 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone is CNCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.NCCCNC(=O)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c3ccc([N+](=O)[O-])cc23)cc1.O=C(c1ccc(-c2nn(-c3ccc(C(=O)N4CCNCC4)cc3)c3ccccc23)cc1)N1CCNCC1.
What is the InChIKey of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is GZYGGYJQBQFLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C25H23N5O5.C24H21N5O5/c36-28(33-17-13-30-14-18-33)22-7-5-21(6-8-22)27-25-3-1-2-4-26(25)35(32-27)24-11-9-23(10-12-24)29(37)34-19-15-31-16-20-34;1-26-13-2-14-27-24(31)17-5-3-16(4-6-17)23-21-15-20(30(34)35)11-12-22(21)29(28-23)19-9-7-18(8-10-19)25(32)33;25-12-1-13-26-23(30)16-4-2-15(3-5-16)22-20-14-19(29(33)34)10-11-21(20)28(27-22)18-8-6-17(7-9-18)24(31)32/h1-12,30-31H,13-20H2;3-12,15,26H,2,13-14H2,1H3,(H,27,31)(H,32,33);2-11,14H,1,12-13,25H2,(H,26,30)(H,31,32).
What are the key properties of 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone?
4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 1427.55 g/mol, XLogP of 9.80, 21 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-aminopropylcarbamoyl)phenyl]-5-nitroindazol-1-yl]benzoic acid;4-[3-[4-[3-(methylamino)propylcarbamoyl]phenyl]-5-nitroindazol-1-yl]benzoic acid;[4-[1-[4-(piperazine-1-carbonyl)phenyl]indazol-3-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 91271102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).