3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide

C55H57N7O3 — CID 71124354

About 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide

3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide (PubChem CID 71124354) has the molecular formula C55H57N7O3 and a molecular weight of 864.11 g/mol. Its IUPAC name is 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide
• PubChem CID: 71124354
• Molecular Formula: C55H57N7O3
• Molecular Weight: 864.11 g/mol
• Exact Mass: 863.45
• IUPAC Name: 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide
• SMILES: Cc1[nH]c2cccc(C)c2c1C1=CCN(CCc2cc3c4c(c2)-c2c(c(=O)n5c6c(cc(CCN7CCC(c8c[nH]c9ccc(C(N)=O)cc89)CC7)cc26)CCC5)CN4C(=O)CC3)CC1
• InChI: InChI=1S/C55H57N7O3/c1-32-5-3-7-47-49(32)50(33(2)58-47)37-16-23-60(24-17-37)20-13-35-26-39-9-11-48(63)62-31-45-51(43(28-35)53(39)62)42-27-34(25-38-6-4-18-61(52(38)42)55(45)65)12-19-59-21-14-36(15-22-59)44-30-57-46-10-8-40(54(56)64)29-41(44)46/h3,5,7-8,10,16,25-30,36,57-58H,4,6,9,11-15,17-24,31H2,1-2H3,(H2,56,64)
• InChIKey: RMBKDOCCWKQACX-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 123.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.11
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide?

The IUPAC name of 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide (CID 71124354) is 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide.

What is the SMILES notation for 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide?

The canonical SMILES for 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide is Cc1[nH]c2cccc(C)c2c1C1=CCN(CCc2cc3c4c(c2)-c2c(c(=O)n5c6c(cc(CCN7CCC(c8c[nH]c9ccc(C(N)=O)cc89)CC7)cc26)CCC5)CN4C(=O)CC3)CC1.

What is the InChIKey of 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide?

The InChIKey is RMBKDOCCWKQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N7O3/c1-32-5-3-7-47-49(32)50(33(2)58-47)37-16-23-60(24-17-37)20-13-35-26-39-9-11-48(63)62-31-45-51(43(28-35)53(39)62)42-27-34(25-38-6-4-18-61(52(38)42)55(45)65)12-19-59-21-14-36(15-22-59)44-30-57-46-10-8-40(54(56)64)29-41(44)46/h3,5,7-8,10,16,25-30,36,57-58H,4,6,9,11-15,17-24,31H2,1-2H3,(H2,56,64).

What are the key properties of 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide?

3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide has a molecular weight of 864.11 g/mol, XLogP of 8.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[21-[2-[4-(2,4-dimethyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-12,16-dioxo-11,15-diazahexacyclo[13.7.1.13,7.02,13.019,23.011,24]tetracosa-1(22),2(13),3,5,7(24),19(23),20-heptaen-5-yl]ethyl]piperidin-4-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 71124354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).