1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea

C20H16N4O2 — CID 46182735

IUPAC1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C20H16N4O2/c25-19-17(11-14-7-4-10-21-14)16-9-8-15(12-18(16)24-19)23-20(26)22-13-5-2-1-3-6-13/h1-12,21H,(H,24,25)(H2,22,23,26)/b17-11-
InChIKeyBFAFTEXTXVWPSX-BOPFTXTBSA-N
MW344.37 g/mol
LogP4.15
Rot. Bonds3

About 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea

1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea (PubChem CID 46182735) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea
PubChem CID46182735
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C20H16N4O2/c25-19-17(11-14-7-4-10-21-14)16-9-8-15(12-18(16)24-19)23-20(26)22-13-5-2-1-3-6-13/h1-12,21H,(H,24,25)(H2,22,23,26)/b17-11-
InChIKeyBFAFTEXTXVWPSX-BOPFTXTBSA-N
XLogP4.15
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea?
The IUPAC name of 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea (CID 46182735) is 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea?
The canonical SMILES for 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1.
What is the InChIKey of 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea?
The InChIKey is BFAFTEXTXVWPSX-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-19-17(11-14-7-4-10-21-14)16-9-8-15(12-18(16)24-19)23-20(26)22-13-5-2-1-3-6-13/h1-12,21H,(H,24,25)(H2,22,23,26)/b17-11-.
What are the key properties of 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea?
1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea has a molecular weight of 344.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]-3-phenylurea is sourced from PubChem (CID 46182735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).