3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide

C57H49Cl3N8O8 — CID 10153876

IUPAC3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)c1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)Cc1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)c1cc2cc(NC(C)=O)ccc2[nH]1
InChIInChI=1S/C57H49Cl3N8O8/c1-27(69)64-35-5-9-42-31(14-35)17-43(65-42)57(76)68-26-34(23-60)52-39-12-28(2-6-36(39)48(71)20-46(52)68)13-51(73)66-24-32(21-58)53-41-16-30(4-8-38(41)47(70)18-44(53)66)56(75)67-25-33(22-59)54-40-15-29(55(74)63-11-10-50(61)62)3-7-37(40)49(72)19-45(54)67/h2-9,12,14-20,32-34,65,70-72H,10-11,13,21-26H2,1H3,(H3,61,62)(H,63,74)(H,64,69)
InChIKeyVWVARHGZUHTBCR-UHFFFAOYSA-N
MW1080.43 g/mol
LogP9.64
Rot. Bonds12

About 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide

3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide (PubChem CID 10153876) has the molecular formula C57H49Cl3N8O8 and a molecular weight of 1080.43 g/mol. Its IUPAC name is 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide.

Molecular Properties

Compound Name3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide
PubChem CID10153876
Molecular FormulaC57H49Cl3N8O8
Molecular Weight1080.43 g/mol
Exact Mass1078.27
IUPAC Name3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide
SMILES[H]/N=C(\N)CCNC(=O)c1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)c1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)Cc1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)c1cc2cc(NC(C)=O)ccc2[nH]1
InChIInChI=1S/C57H49Cl3N8O8/c1-27(69)64-35-5-9-42-31(14-35)17-43(65-42)57(76)68-26-34(23-60)52-39-12-28(2-6-36(39)48(71)20-46(52)68)13-51(73)66-24-32(21-58)53-41-16-30(4-8-38(41)47(70)18-44(53)66)56(75)67-25-33(22-59)54-40-15-29(55(74)63-11-10-50(61)62)3-7-37(40)49(72)19-45(54)67/h2-9,12,14-20,32-34,65,70-72H,10-11,13,21-26H2,1H3,(H3,61,62)(H,63,74)(H,64,69)
InChIKeyVWVARHGZUHTBCR-UHFFFAOYSA-N
XLogP9.64
TPSA245.48 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.43
LogP ≤ 59.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide?
The IUPAC name of 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide (CID 10153876) is 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide.
What is the SMILES notation for 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide?
The canonical SMILES for 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide is [H]/N=C(\N)CCNC(=O)c1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)c1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)Cc1ccc2c(O)cc3c(c2c1)C(CCl)CN3C(=O)c1cc2cc(NC(C)=O)ccc2[nH]1.
What is the InChIKey of 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide?
The InChIKey is VWVARHGZUHTBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49Cl3N8O8/c1-27(69)64-35-5-9-42-31(14-35)17-43(65-42)57(76)68-26-34(23-60)52-39-12-28(2-6-36(39)48(71)20-46(52)68)13-51(73)66-24-32(21-58)53-41-16-30(4-8-38(41)47(70)18-44(53)66)56(75)67-25-33(22-59)54-40-15-29(55(74)63-11-10-50(61)62)3-7-37(40)49(72)19-45(54)67/h2-9,12,14-20,32-34,65,70-72H,10-11,13,21-26H2,1H3,(H3,61,62)(H,63,74)(H,64,69).
What are the key properties of 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide?
3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide has a molecular weight of 1080.43 g/mol, XLogP of 9.64, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-8-yl]acetyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carbonyl]-N-(3-amino-3-iminopropyl)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-8-carboxamide is sourced from PubChem (CID 10153876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).