1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea

C26H33N5O2 — CID 86847204

IUPAC1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
SMILESCOCCn1nc(C)c(CNC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c1C
InChIInChI=1S/C26H33N5O2/c1-19-24(20(2)31(29-19)14-15-33-3)17-28-26(32)27-16-21-8-10-22(11-9-21)18-30-13-12-23-6-4-5-7-25(23)30/h4-11H,12-18H2,1-3H3,(H2,27,28,32)
InChIKeyGOOOEXCIUZTVSD-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.71
Rot. Bonds9

About 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea

1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea (PubChem CID 86847204) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
PubChem CID86847204
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
SMILESCOCCn1nc(C)c(CNC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c1C
InChIInChI=1S/C26H33N5O2/c1-19-24(20(2)31(29-19)14-15-33-3)17-28-26(32)27-16-21-8-10-22(11-9-21)18-30-13-12-23-6-4-5-7-25(23)30/h4-11H,12-18H2,1-3H3,(H2,27,28,32)
InChIKeyGOOOEXCIUZTVSD-UHFFFAOYSA-N
XLogP3.71
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 48519340
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 55678782
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
2,2-dichloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclopropane-1-carboxamide
CID 86846937
(2R)-N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-ethoxypropanamide
CID 52608840
4-(2,3-dihydroindol-1-ylmethyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 46772071
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide
CID 55965309
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 52583686
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-methyl-4-phenylmethoxyphenyl)urea
CID 86967280
2-chloro-N-[1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 46461248
4-chloro-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]pyridine-2-carboxamide
CID 86846936
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55675974

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
The IUPAC name of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea (CID 86847204) is 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea is COCCn1nc(C)c(CNC(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c1C.
What is the InChIKey of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
The InChIKey is GOOOEXCIUZTVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-24(20(2)31(29-19)14-15-33-3)17-28-26(32)27-16-21-8-10-22(11-9-21)18-30-13-12-23-6-4-5-7-25(23)30/h4-11H,12-18H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea has a molecular weight of 447.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea is sourced from PubChem (CID 86847204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).