3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid

C26H25N5O3 — CID 123575590

IUPAC3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(C(=O)O)c5)ccc34)cc2)CC1
InChIInChI=1S/C26H25N5O3/c1-30-11-13-31(14-12-30)21-8-5-17(6-9-21)25(32)27-24-22-10-7-19(16-23(22)28-29-24)18-3-2-4-20(15-18)26(33)34/h2-10,15-16H,11-14H2,1H3,(H,33,34)(H2,27,28,29,32)
InChIKeyWPJWLDATPTWZJJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.93
Rot. Bonds5

About 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid

3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid (PubChem CID 123575590) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid
PubChem CID123575590
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(C(=O)O)c5)ccc34)cc2)CC1
InChIInChI=1S/C26H25N5O3/c1-30-11-13-31(14-12-30)21-8-5-17(6-9-21)25(32)27-24-22-10-7-19(16-23(22)28-29-24)18-3-2-4-20(15-18)26(33)34/h2-10,15-16H,11-14H2,1H3,(H,33,34)(H2,27,28,29,32)
InChIKeyWPJWLDATPTWZJJ-UHFFFAOYSA-N
XLogP3.93
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid with MolForge

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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 91827382
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(3-(methylamino)-1H-indazol-6-yl)benzamide
CID 70682038
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 70690444
4-(4-Ethylpiperazin-1-Yl)-N-[6-(3-Methoxyphenyl)-2h-Indazol-3-Yl]benzamide
CID 91801169
N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
CID 137652911
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25175712
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 53373589
benzyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654868
benzyl N-[[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70661448
US10246457, Example 16
CID 122603893
3-(3-acetamido-1H-indazol-6-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 70688403
3-fluoro-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 137641558

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid?
The IUPAC name of 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid (CID 123575590) is 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid?
The canonical SMILES for 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(C(=O)O)c5)ccc34)cc2)CC1.
What is the InChIKey of 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid?
The InChIKey is WPJWLDATPTWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-30-11-13-31(14-12-30)21-8-5-17(6-9-21)25(32)27-24-22-10-7-19(16-23(22)28-29-24)18-3-2-4-20(15-18)26(33)34/h2-10,15-16H,11-14H2,1H3,(H,33,34)(H2,27,28,29,32).
What are the key properties of 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid?
3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid has a molecular weight of 455.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazol-6-yl]benzoic acid is sourced from PubChem (CID 123575590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).