4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate

C57H55ClN4O7 — CID 71721998

About 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate

4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate (PubChem CID 71721998) has the molecular formula C57H55ClN4O7 and a molecular weight of 943.54 g/mol. Its IUPAC name is 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate.

Molecular Properties

• Compound Name: 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
• PubChem CID: 71721998
• Molecular Formula: C57H55ClN4O7
• Molecular Weight: 943.54 g/mol
• Exact Mass: 942.38
• IUPAC Name: 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
• SMILES: COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc(C(=O)[O-])c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCC7CCC3)CCC[N+]=6CCC5)c1)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C57H55ClN4O7/c1-32-43(44-30-39(68-2)20-22-48(44)62(32)56(65)34-15-18-38(58)19-16-34)31-49(63)59-23-3-4-24-60-55(64)37-17-21-40(57(66)67)45(29-37)51-46-27-35-11-5-9-33-10-6-13-41(50(33)35)53(46)69-54-42-14-8-26-61-25-7-12-36(52(42)61)28-47(51)54/h15-22,27-30,33H,3-14,23-26,31H2,1-2H3,(H2-,59,60,63,64,66,67)
• InChIKey: KJVLGQVIQYGWCN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 141.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.54
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate?

The IUPAC name of 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate (CID 71721998) is 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate.

What is the SMILES notation for 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate?

The canonical SMILES for 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate is COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)c1ccc(C(=O)[O-])c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCC7CCC3)CCC[N+]=6CCC5)c1)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate?

The InChIKey is KJVLGQVIQYGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55ClN4O7/c1-32-43(44-30-39(68-2)20-22-48(44)62(32)56(65)34-15-18-38(58)19-16-34)31-49(63)59-23-3-4-24-60-55(64)37-17-21-40(57(66)67)45(29-37)51-46-27-35-11-5-9-33-10-6-13-41(50(33)35)53(46)69-54-42-14-8-26-61-25-7-12-36(52(42)61)28-47(51)54/h15-22,27-30,33H,3-14,23-26,31H2,1-2H3,(H2-,59,60,63,64,66,67).

What are the key properties of 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate?

4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate has a molecular weight of 943.54 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]butylcarbamoyl]-2-(3-oxa-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate is sourced from PubChem (CID 71721998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).