4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide

C25H17ClN4O3 — CID 126485536

IUPAC4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H17ClN4O3/c26-21-22(24(32)19-4-2-1-3-18(19)23(21)31)27-12-14-5-7-15(8-6-14)25(33)29-17-10-9-16-13-28-30-20(16)11-17/h1-11,13,27H,12H2,(H,28,30)(H,29,33)
InChIKeyKRAPNJPTGLQHMG-UHFFFAOYSA-N
MW456.89 g/mol
LogP4.43
Rot. Bonds5

About 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide

4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide (PubChem CID 126485536) has the molecular formula C25H17ClN4O3 and a molecular weight of 456.89 g/mol. Its IUPAC name is 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide.

Molecular Properties

Compound Name4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
PubChem CID126485536
Molecular FormulaC25H17ClN4O3
Molecular Weight456.89 g/mol
Exact Mass456.10
IUPAC Name4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H17ClN4O3/c26-21-22(24(32)19-4-2-1-3-18(19)23(21)31)27-12-14-5-7-15(8-6-14)25(33)29-17-10-9-16-13-28-30-20(16)11-17/h1-11,13,27H,12H2,(H,28,30)(H,29,33)
InChIKeyKRAPNJPTGLQHMG-UHFFFAOYSA-N
XLogP4.43
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148721786
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 126485522
N-(1H-indazol-6-yl)-2H-benzotriazole-5-carboxamide
CID 36561248
methyl 4-(1H-indazol-6-ylcarbamoyl)benzoate
CID 121088219
N-(3,5-dichlorophenyl)-1H-indazole-6-carboxamide
CID 60714993
N-[3-hydroxy-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
CID 4174611
N-(1H-indazol-6-yl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 12015819
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
CID 126485549
N-(1H-indazol-6-yl)-4-pyrazol-1-ylbenzamide
CID 36561549
2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 147193150
2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 161136746
N-(3-ethylphenyl)-1H-indazole-6-carboxamide
CID 60715268

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide?
The IUPAC name of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide (CID 126485536) is 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide.
What is the SMILES notation for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide?
The canonical SMILES for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide is O=C(Nc1ccc2cn[nH]c2c1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide?
The InChIKey is KRAPNJPTGLQHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3/c26-21-22(24(32)19-4-2-1-3-18(19)23(21)31)27-12-14-5-7-15(8-6-14)25(33)29-17-10-9-16-13-28-30-20(16)11-17/h1-11,13,27H,12H2,(H,28,30)(H,29,33).
What are the key properties of 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide?
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide has a molecular weight of 456.89 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide is sourced from PubChem (CID 126485536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).