3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide

C42H56N4O4 — CID 145192390

About 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide

3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide (PubChem CID 145192390) has the molecular formula C42H56N4O4 and a molecular weight of 680.93 g/mol. Its IUPAC name is 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide
• PubChem CID: 145192390
• Molecular Formula: C42H56N4O4
• Molecular Weight: 680.93 g/mol
• Exact Mass: 680.43
• IUPAC Name: 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide
• SMILES: C=CN(/C=C\CCC)c1c(O)cc(NC(=O)c2cccc(Oc3ccc4c(c3)c(C)c(C)n4CCCN(CCC)CCC(C)CC)c2)cc1O
• InChI: InChI=1S/C42H56N4O4/c1-8-12-13-23-45(11-4)41-39(47)27-34(28-40(41)48)43-42(49)33-16-14-17-35(26-33)50-36-18-19-38-37(29-36)31(6)32(7)46(38)24-15-22-44(21-9-2)25-20-30(5)10-3/h11,13-14,16-19,23,26-30,47-48H,4,8-10,12,15,20-22,24-25H2,1-3,5-7H3,(H,43,49)/b23-13-
• InChIKey: SDEVVVHFQSYKMN-QRVIBDJDSA-N
• XLogP: 10.52
• TPSA: 90.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.93
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide?

The IUPAC name of 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide (CID 145192390) is 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide.

What is the SMILES notation for 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide?

The canonical SMILES for 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide is C=CN(/C=C\CCC)c1c(O)cc(NC(=O)c2cccc(Oc3ccc4c(c3)c(C)c(C)n4CCCN(CCC)CCC(C)CC)c2)cc1O.

What is the InChIKey of 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide?

The InChIKey is SDEVVVHFQSYKMN-QRVIBDJDSA-N. The full InChI is InChI=1S/C42H56N4O4/c1-8-12-13-23-45(11-4)41-39(47)27-34(28-40(41)48)43-42(49)33-16-14-17-35(26-33)50-36-18-19-38-37(29-36)31(6)32(7)46(38)24-15-22-44(21-9-2)25-20-30(5)10-3/h11,13-14,16-19,23,26-30,47-48H,4,8-10,12,15,20-22,24-25H2,1-3,5-7H3,(H,43,49)/b23-13-.

What are the key properties of 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide?

3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide has a molecular weight of 680.93 g/mol, XLogP of 10.52, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxy-N-[4-[ethenyl-[(Z)-pent-1-enyl]amino]-3,5-dihydroxyphenyl]benzamide is sourced from PubChem (CID 145192390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).