benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea

C39H41N7O3 — CID 70002340

IUPACbenzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea
SMILESCc1[nH]c2ccc(N(C(N)=O)c3cccc(-c4ccccc4)c3)cc2c1CCN(C)Cc1cc(N(C)C)cnn1.O=C(O)c1ccccc1
InChIInChI=1S/C32H35N7O.C7H6O2/c1-22-29(15-16-38(4)21-25-18-28(37(2)3)20-34-36-25)30-19-27(13-14-31(30)35-22)39(32(33)40)26-12-8-11-24(17-26)23-9-6-5-7-10-23;8-7(9)6-4-2-1-3-5-6/h5-14,17-20,35H,15-16,21H2,1-4H3,(H2,33,40);1-5H,(H,8,9)
InChIKeyJPNWLQNMLJQNPS-UHFFFAOYSA-N
MW655.80 g/mol
LogP7.28
Rot. Bonds10

About benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea

benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea (PubChem CID 70002340) has the molecular formula C39H41N7O3 and a molecular weight of 655.80 g/mol. Its IUPAC name is benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea.

Molecular Properties

Compound Namebenzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea
PubChem CID70002340
Molecular FormulaC39H41N7O3
Molecular Weight655.80 g/mol
Exact Mass655.33
IUPAC Namebenzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea
SMILESCc1[nH]c2ccc(N(C(N)=O)c3cccc(-c4ccccc4)c3)cc2c1CCN(C)Cc1cc(N(C)C)cnn1.O=C(O)c1ccccc1
InChIInChI=1S/C32H35N7O.C7H6O2/c1-22-29(15-16-38(4)21-25-18-28(37(2)3)20-34-36-25)30-19-27(13-14-31(30)35-22)39(32(33)40)26-12-8-11-24(17-26)23-9-6-5-7-10-23;8-7(9)6-4-2-1-3-5-6/h5-14,17-20,35H,15-16,21H2,1-4H3,(H2,33,40);1-5H,(H,8,9)
InChIKeyJPNWLQNMLJQNPS-UHFFFAOYSA-N
XLogP7.28
TPSA131.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(Pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172679724
3-[2-[5-[5-(3-methylbutanoylamino)-3-pyridinyl]-2H-indazol-3-yl]ethynyl]benzoic acid
CID 175335071
4-[N-(3-(4-Pyridyl)-1H-Indazol-5-Yl)Carbamoyl]Benzoic Acid
CID 22479866
US9758517, Example 12
CID 136953132
4-[[4-(1-Methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid
CID 57606901
2-[4-[Cyclohexyl(2-methylpropyl)amino]-3-[(2-methylindazol-5-yl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121474517
2-[7-(2-fluoro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014307
2-[7-(4-fluoro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014314
2-[7-(3-fluoro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014329
2-[7-(3-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014341
2-[7-(2-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014375
2-[7-(4-fluoro-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014385

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea?
The IUPAC name of benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea (CID 70002340) is benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea.
What is the SMILES notation for benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea?
The canonical SMILES for benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea is Cc1[nH]c2ccc(N(C(N)=O)c3cccc(-c4ccccc4)c3)cc2c1CCN(C)Cc1cc(N(C)C)cnn1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea?
The InChIKey is JPNWLQNMLJQNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O.C7H6O2/c1-22-29(15-16-38(4)21-25-18-28(37(2)3)20-34-36-25)30-19-27(13-14-31(30)35-22)39(32(33)40)26-12-8-11-24(17-26)23-9-6-5-7-10-23;8-7(9)6-4-2-1-3-5-6/h5-14,17-20,35H,15-16,21H2,1-4H3,(H2,33,40);1-5H,(H,8,9).
What are the key properties of benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea?
benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea has a molecular weight of 655.80 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-[3-[2-[[5-(dimethylamino)pyridazin-3-yl]methyl-methylamino]ethyl]-2-methyl-1H-indol-5-yl]-1-(3-phenylphenyl)urea is sourced from PubChem (CID 70002340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).