1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea

C30H34N4O4 — CID 67340950

About 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea

1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea (PubChem CID 67340950) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea.

Molecular Properties

• Compound Name: 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea
• PubChem CID: 67340950
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea
• SMILES: CCOCOc1cc(OCc2ccccc2)c(/C=N\NC(=O)Nc2ccc3c(ccn3C)c2)cc1C(C)C
• InChI: InChI=1S/C30H34N4O4/c1-5-36-20-38-29-17-28(37-19-22-9-7-6-8-10-22)24(16-26(29)21(2)3)18-31-33-30(35)32-25-11-12-27-23(15-25)13-14-34(27)4/h6-18,21H,5,19-20H2,1-4H3,(H2,32,33,35)/b31-18-
• InChIKey: AXGAIPPVGXQOJF-MNBJERMJSA-N
• XLogP: 6.41
• TPSA: 86.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea?

The IUPAC name of 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea (CID 67340950) is 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea.

What is the SMILES notation for 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea?

The canonical SMILES for 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea is CCOCOc1cc(OCc2ccccc2)c(/C=N\NC(=O)Nc2ccc3c(ccn3C)c2)cc1C(C)C.

What is the InChIKey of 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea?

The InChIKey is AXGAIPPVGXQOJF-MNBJERMJSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-5-36-20-38-29-17-28(37-19-22-9-7-6-8-10-22)24(16-26(29)21(2)3)18-31-33-30(35)32-25-11-12-27-23(15-25)13-14-34(27)4/h6-18,21H,5,19-20H2,1-4H3,(H2,32,33,35)/b31-18-.

What are the key properties of 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea?

1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea has a molecular weight of 514.63 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea is sourced from PubChem (CID 67340950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).