1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea

C36H39N5O3 — CID 58692281

IUPAC1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccc(NC(=O)Nc5ccccc5)cc43)c2)CC1
InChIInChI=1S/C36H39N5O3/c1-26(2)44-34-14-7-6-13-32(34)40-21-19-39(20-22-40)25-27-9-8-10-29(23-27)35(42)41-18-17-28-15-16-31(24-33(28)41)38-36(43)37-30-11-4-3-5-12-30/h3-16,23-24,26H,17-22,25H2,1-2H3,(H2,37,38,43)
InChIKeyYCTRPTPHMCIQEL-UHFFFAOYSA-N
MW589.74 g/mol
LogP6.64
Rot. Bonds8

About 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea

1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea (PubChem CID 58692281) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea.

Molecular Properties

Compound Name1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea
PubChem CID58692281
Molecular FormulaC36H39N5O3
Molecular Weight589.74 g/mol
Exact Mass589.31
IUPAC Name1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea
SMILESCC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccc(NC(=O)Nc5ccccc5)cc43)c2)CC1
InChIInChI=1S/C36H39N5O3/c1-26(2)44-34-14-7-6-13-32(34)40-21-19-39(20-22-40)25-27-9-8-10-29(23-27)35(42)41-18-17-28-15-16-31(24-33(28)41)38-36(43)37-30-11-4-3-5-12-30/h3-16,23-24,26H,17-22,25H2,1-2H3,(H2,37,38,43)
InChIKeyYCTRPTPHMCIQEL-UHFFFAOYSA-N
XLogP6.64
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea?
The IUPAC name of 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea (CID 58692281) is 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea.
What is the SMILES notation for 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea?
The canonical SMILES for 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea is CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCc4ccc(NC(=O)Nc5ccccc5)cc43)c2)CC1.
What is the InChIKey of 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea?
The InChIKey is YCTRPTPHMCIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O3/c1-26(2)44-34-14-7-6-13-32(34)40-21-19-39(20-22-40)25-27-9-8-10-29(23-27)35(42)41-18-17-28-15-16-31(24-33(28)41)38-36(43)37-30-11-4-3-5-12-30/h3-16,23-24,26H,17-22,25H2,1-2H3,(H2,37,38,43).
What are the key properties of 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea?
1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea has a molecular weight of 589.74 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]urea is sourced from PubChem (CID 58692281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).