1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea

C26H33N5O3 — CID 42707354

IUPAC1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
SMILESCCOc1ccc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(CC)CC2)cc1
InChIInChI=1S/C26H33N5O3/c1-3-30-13-15-31(16-14-30)25(32)24(17-19-18-27-23-8-6-5-7-22(19)23)29-26(33)28-20-9-11-21(12-10-20)34-4-2/h5-12,18,24,27H,3-4,13-17H2,1-2H3,(H2,28,29,33)
InChIKeyXHEXQZHSLLBQGU-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.46
Rot. Bonds8

About 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea

1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea (PubChem CID 42707354) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
PubChem CID42707354
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
SMILESCCOc1ccc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(CC)CC2)cc1
InChIInChI=1S/C26H33N5O3/c1-3-30-13-15-31(16-14-30)25(32)24(17-19-18-27-23-8-6-5-7-22(19)23)29-26(33)28-20-9-11-21(12-10-20)34-4-2/h5-12,18,24,27H,3-4,13-17H2,1-2H3,(H2,28,29,33)
InChIKeyXHEXQZHSLLBQGU-UHFFFAOYSA-N
XLogP3.46
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707350
1-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylurea
CID 42707349
1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707352
ethyl 1-[(2R)-2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 98363170
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
N-[(2S)-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 37017427
N-butyl-4-[3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]propanoyl]-2-methylpiperazine-1-carboxamide
CID 42708893
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
4-[2-[(4-bromophenyl)carbamoylamino]-3-(1H-indol-3-yl)propanoyl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42657171
4-(2-acetamido-3-naphthalen-1-ylpropanoyl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 3226999
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea (CID 42707354) is 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea is CCOc1ccc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCN(CC)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The InChIKey is XHEXQZHSLLBQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-3-30-13-15-31(16-14-30)25(32)24(17-19-18-27-23-8-6-5-7-22(19)23)29-26(33)28-20-9-11-21(12-10-20)34-4-2/h5-12,18,24,27H,3-4,13-17H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea has a molecular weight of 463.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea is sourced from PubChem (CID 42707354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).