1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea

C23H22N6O3 — CID 177382914

IUPAC1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1
InChIInChI=1S/C23H22N6O3/c30-22-20(11-17-13-24-14-25-17)19-6-3-16(12-21(19)28-22)27-23(31)26-15-1-4-18(5-2-15)29-7-9-32-10-8-29/h1-6,11-14H,7-10H2,(H,24,25)(H,28,30)(H2,26,27,31)/b20-11-
InChIKeyZHXJFMVVLXSTTA-JAIQZWGSSA-N
MW430.47 g/mol
LogP3.38
Rot. Bonds4

About 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea

1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea (PubChem CID 177382914) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea
PubChem CID177382914
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1
InChIInChI=1S/C23H22N6O3/c30-22-20(11-17-13-24-14-25-17)19-6-3-16(12-21(19)28-22)27-23(31)26-15-1-4-18(5-2-15)29-7-9-32-10-8-29/h1-6,11-14H,7-10H2,(H,24,25)(H,28,30)(H2,26,27,31)/b20-11-
InChIKeyZHXJFMVVLXSTTA-JAIQZWGSSA-N
XLogP3.38
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea (CID 177382914) is 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea is O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1.
What is the InChIKey of 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea?
The InChIKey is ZHXJFMVVLXSTTA-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-22-20(11-17-13-24-14-25-17)19-6-3-16(12-21(19)28-22)27-23(31)26-15-1-4-18(5-2-15)29-7-9-32-10-8-29/h1-6,11-14H,7-10H2,(H,24,25)(H,28,30)(H2,26,27,31)/b20-11-.
What are the key properties of 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea?
1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea has a molecular weight of 430.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]-3-(4-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 177382914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).