1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea

C43H54N10O2 — CID 157276200

IUPAC1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
SMILESCCc1ccc(-c2ccc3c(NC(=O)NCC4CCCN4CC)n[nH]c3c2)cc1.Cc1ccc(-c2ccc3c(NC(=O)NCCCN(C)C)n[nH]c3c2)cc1
InChIInChI=1S/C23H29N5O.C20H25N5O/c1-3-16-7-9-17(10-8-16)18-11-12-20-21(14-18)26-27-22(20)25-23(29)24-15-19-6-5-13-28(19)4-2;1-14-5-7-15(8-6-14)16-9-10-17-18(13-16)23-24-19(17)22-20(26)21-11-4-12-25(2)3/h7-12,14,19H,3-6,13,15H2,1-2H3,(H3,24,25,26,27,29);5-10,13H,4,11-12H2,1-3H3,(H3,21,22,23,24,26)
InChIKeyAZDCJRBJOOMZEU-UHFFFAOYSA-N
MW742.97 g/mol
LogP8.01
Rot. Bonds12

About 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea

1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea (PubChem CID 157276200) has the molecular formula C43H54N10O2 and a molecular weight of 742.97 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
PubChem CID157276200
Molecular FormulaC43H54N10O2
Molecular Weight742.97 g/mol
Exact Mass742.44
IUPAC Name1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
SMILESCCc1ccc(-c2ccc3c(NC(=O)NCC4CCCN4CC)n[nH]c3c2)cc1.Cc1ccc(-c2ccc3c(NC(=O)NCCCN(C)C)n[nH]c3c2)cc1
InChIInChI=1S/C23H29N5O.C20H25N5O/c1-3-16-7-9-17(10-8-16)18-11-12-20-21(14-18)26-27-22(20)25-23(29)24-15-19-6-5-13-28(19)4-2;1-14-5-7-15(8-6-14)16-9-10-17-18(13-16)23-24-19(17)22-20(26)21-11-4-12-25(2)3/h7-12,14,19H,3-6,13,15H2,1-2H3,(H3,24,25,26,27,29);5-10,13H,4,11-12H2,1-3H3,(H3,21,22,23,24,26)
InChIKeyAZDCJRBJOOMZEU-UHFFFAOYSA-N
XLogP8.01
TPSA146.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.97
LogP ≤ 58.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea with MolForge

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Related Compounds

1-(4-(3-amino-7-((4-methylpiperazin-1-yl)methyl)-1H-indazol-4-yl)phenyl)-3-m-tolylurea
CID 11178869
N-(1H-indazol-3-yl)-7-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 11234948
N-[6-(4-fluorophenyl)-1H-indazol-3-yl]-4-methylpiperidine-1-carboxamide
CID 58135453
1-[6-(2,5-difluorophenyl)-1H-indazol-3-yl]-3-(2-methylbutyl)urea
CID 58135471
1-[6-(3,4-difluorophenyl)-1H-indazol-3-yl]-3-pentan-3-ylurea
CID 58135524
3-[(6,7-difluoro-5-phenyl-1H-indazol-3-yl)-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]amino]-6,7-difluoro-5-phenylindazole-1-carboxamide
CID 67011750
4-[3-(fluoromethyl)phenyl]-N-(1H-indazol-3-yl)piperazine-1-carboxamide
CID 68257767
1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]urea
CID 68672761
1-(3-amino-7-fluoro-1H-indazol-5-yl)-3-[(1-methylpiperidin-2-yl)-phenylmethyl]urea
CID 68740421
1-butyl-3-[6-(4-fluorophenyl)-1H-indazol-3-yl]urea
CID 69058797
1-[6-(2-fluorophenyl)-1H-indazol-3-yl]-3-propylurea
CID 69058916
1-[6-(3-fluorophenyl)-1H-indazol-3-yl]-3-propylurea
CID 69059586

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea (CID 157276200) is 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea is CCc1ccc(-c2ccc3c(NC(=O)NCC4CCCN4CC)n[nH]c3c2)cc1.Cc1ccc(-c2ccc3c(NC(=O)NCCCN(C)C)n[nH]c3c2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
The InChIKey is AZDCJRBJOOMZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.C20H25N5O/c1-3-16-7-9-17(10-8-16)18-11-12-20-21(14-18)26-27-22(20)25-23(29)24-15-19-6-5-13-28(19)4-2;1-14-5-7-15(8-6-14)16-9-10-17-18(13-16)23-24-19(17)22-20(26)21-11-4-12-25(2)3/h7-12,14,19H,3-6,13,15H2,1-2H3,(H3,24,25,26,27,29);5-10,13H,4,11-12H2,1-3H3,(H3,21,22,23,24,26).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea?
1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea has a molecular weight of 742.97 g/mol, XLogP of 8.01, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[6-(4-methylphenyl)-1H-indazol-3-yl]urea;1-[6-(4-ethylphenyl)-1H-indazol-3-yl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 157276200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).