1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate

C40H34N8O4 — CID 157484667

IUPAC1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NCc3cccc4ccccc34)cccc21.O=C(NCc1cccc2ccccc12)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H18N4O3.C19H16N4O/c1-28-21(27)25-19-11-5-10-18(17(19)13-23-25)24-20(26)22-12-15-8-4-7-14-6-2-3-9-16(14)15;24-19(22-17-9-4-10-18-16(17)12-21-23-18)20-11-14-7-3-6-13-5-1-2-8-15(13)14/h2-11,13H,12H2,1H3,(H2,22,24,26);1-10,12H,11H2,(H,21,23)(H2,20,22,24)
InChIKeyBWOJDIJZHBVOGA-UHFFFAOYSA-N
MW690.76 g/mol
LogP8.16
Rot. Bonds6

About 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate

1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate (PubChem CID 157484667) has the molecular formula C40H34N8O4 and a molecular weight of 690.76 g/mol. Its IUPAC name is 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate.

Molecular Properties

Compound Name1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate
PubChem CID157484667
Molecular FormulaC40H34N8O4
Molecular Weight690.76 g/mol
Exact Mass690.27
IUPAC Name1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate
SMILESCOC(=O)n1ncc2c(NC(=O)NCc3cccc4ccccc34)cccc21.O=C(NCc1cccc2ccccc12)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H18N4O3.C19H16N4O/c1-28-21(27)25-19-11-5-10-18(17(19)13-23-25)24-20(26)22-12-15-8-4-7-14-6-2-3-9-16(14)15;24-19(22-17-9-4-10-18-16(17)12-21-23-18)20-11-14-7-3-6-13-5-1-2-8-15(13)14/h2-11,13H,12H2,1H3,(H2,22,24,26);1-10,12H,11H2,(H,21,23)(H2,20,22,24)
InChIKeyBWOJDIJZHBVOGA-UHFFFAOYSA-N
XLogP8.16
TPSA155.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 58.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-naphthalen-1-yl-3-(naphthalen-1-ylmethyl)urea
CID 27185701
N-(1H-indazol-4-yl)propanamide
CID 61035756
2-(2-aminophenyl)-N-(1H-indazol-4-yl)acetamide
CID 61117193
1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890522
1-(1H-indazol-4-yl)-3-[[2-phenoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 46890519
1-[(2-fluorophenyl)methyl]-3-(1-methylindazol-4-yl)urea
CID 22337656
1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162663368
N-[2-[(1H-indazol-4-ylamino)methyl]phenyl]acetamide
CID 66418442
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
methyl 4-[(2-naphthalen-1-ylacetyl)amino]-1H-pyrazole-5-carboxylate
CID 52941226
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 16749462
2-(dimethylamino)-N-(1H-indazol-4-yl)acetamide
CID 110479732

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate?
The IUPAC name of 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate (CID 157484667) is 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate.
What is the SMILES notation for 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate?
The canonical SMILES for 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate is COC(=O)n1ncc2c(NC(=O)NCc3cccc4ccccc34)cccc21.O=C(NCc1cccc2ccccc12)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate?
The InChIKey is BWOJDIJZHBVOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3.C19H16N4O/c1-28-21(27)25-19-11-5-10-18(17(19)13-23-25)24-20(26)22-12-15-8-4-7-14-6-2-3-9-16(14)15;24-19(22-17-9-4-10-18-16(17)12-21-23-18)20-11-14-7-3-6-13-5-1-2-8-15(13)14/h2-11,13H,12H2,1H3,(H2,22,24,26);1-10,12H,11H2,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate?
1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate has a molecular weight of 690.76 g/mol, XLogP of 8.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-yl)-3-(naphthalen-1-ylmethyl)urea;methyl 4-(naphthalen-1-ylmethylcarbamoylamino)indazole-1-carboxylate is sourced from PubChem (CID 157484667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).