3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide

C49H48ClN9O5 — CID 10290519

IUPAC3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide
SMILESCC(=O)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(C(=O)NCCCN5CCN(CCCNc6ccc7ncn8c9ccccc9c(=O)c6c78)CC5)cc43)cc2c1
InChIInChI=1S/C49H48ClN9O5/c1-29(60)54-33-9-11-37-31(22-33)24-40(55-37)49(64)58-27-32(26-50)44-36-23-30(8-10-34(36)43(61)25-42(44)58)48(63)52-15-5-17-57-20-18-56(19-21-57)16-4-14-51-38-12-13-39-46-45(38)47(62)35-6-2-3-7-41(35)59(46)28-53-39/h2-3,6-13,22-25,28,32,51,55,61H,4-5,14-21,26-27H2,1H3,(H,52,63)(H,54,60)
InChIKeyXBIMNHQFKALFFX-UHFFFAOYSA-N
MW878.43 g/mol
LogP6.96
Rot. Bonds13

About 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide

3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide (PubChem CID 10290519) has the molecular formula C49H48ClN9O5 and a molecular weight of 878.43 g/mol. Its IUPAC name is 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide.

Molecular Properties

Compound Name3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide
PubChem CID10290519
Molecular FormulaC49H48ClN9O5
Molecular Weight878.43 g/mol
Exact Mass877.35
IUPAC Name3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide
SMILESCC(=O)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(C(=O)NCCCN5CCN(CCCNc6ccc7ncn8c9ccccc9c(=O)c6c78)CC5)cc43)cc2c1
InChIInChI=1S/C49H48ClN9O5/c1-29(60)54-33-9-11-37-31(22-33)24-40(55-37)49(64)58-27-32(26-50)44-36-23-30(8-10-34(36)43(61)25-42(44)58)48(63)52-15-5-17-57-20-18-56(19-21-57)16-4-14-51-38-12-13-39-46-45(38)47(62)35-6-2-3-7-41(35)59(46)28-53-39/h2-3,6-13,22-25,28,32,51,55,61H,4-5,14-21,26-27H2,1H3,(H,52,63)(H,54,60)
InChIKeyXBIMNHQFKALFFX-UHFFFAOYSA-N
XLogP6.96
TPSA167.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.43
LogP ≤ 56.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
The IUPAC name of 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide (CID 10290519) is 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide.
What is the SMILES notation for 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
The canonical SMILES for 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide is CC(=O)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ccc(C(=O)NCCCN5CCN(CCCNc6ccc7ncn8c9ccccc9c(=O)c6c78)CC5)cc43)cc2c1.
What is the InChIKey of 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
The InChIKey is XBIMNHQFKALFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48ClN9O5/c1-29(60)54-33-9-11-37-31(22-33)24-40(55-37)49(64)58-27-32(26-50)44-36-23-30(8-10-34(36)43(61)25-42(44)58)48(63)52-15-5-17-57-20-18-56(19-21-57)16-4-14-51-38-12-13-39-46-45(38)47(62)35-6-2-3-7-41(35)59(46)28-53-39/h2-3,6-13,22-25,28,32,51,55,61H,4-5,14-21,26-27H2,1H3,(H,52,63)(H,54,60).
What are the key properties of 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide?
3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide has a molecular weight of 878.43 g/mol, XLogP of 6.96, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-1H-indole-2-carbonyl)-1-(chloromethyl)-5-hydroxy-N-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]-1,2-dihydrobenzo[e]indole-8-carboxamide is sourced from PubChem (CID 10290519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).