N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide

C30H29ClN6O6 — CID 75183196

IUPACN-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide
SMILESCOc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cn(CCOCCO)nn3)ccc2[nH]1
InChIInChI=1S/C30H29ClN6O6/c1-42-26-4-2-3-20-25(39)13-24-27(28(20)26)18(14-31)15-37(24)30(41)22-12-17-11-19(5-6-21(17)33-22)32-29(40)23-16-36(35-34-23)7-9-43-10-8-38/h2-6,11-13,16,18,33,38-39H,7-10,14-15H2,1H3,(H,32,40)
InChIKeyOOPSEKDXUZWSLC-UHFFFAOYSA-N
MW605.05 g/mol
LogP3.87
Rot. Bonds10

About N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide

N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide (PubChem CID 75183196) has the molecular formula C30H29ClN6O6 and a molecular weight of 605.05 g/mol. Its IUPAC name is N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide
PubChem CID75183196
Molecular FormulaC30H29ClN6O6
Molecular Weight605.05 g/mol
Exact Mass604.18
IUPAC NameN-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide
SMILESCOc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cn(CCOCCO)nn3)ccc2[nH]1
InChIInChI=1S/C30H29ClN6O6/c1-42-26-4-2-3-20-25(39)13-24-27(28(20)26)18(14-31)15-37(24)30(41)22-12-17-11-19(5-6-21(17)33-22)32-29(40)23-16-36(35-34-23)7-9-43-10-8-38/h2-6,11-13,16,18,33,38-39H,7-10,14-15H2,1H3,(H,32,40)
InChIKeyOOPSEKDXUZWSLC-UHFFFAOYSA-N
XLogP3.87
TPSA154.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.05
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide?
The IUPAC name of N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide (CID 75183196) is N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide is COc1cccc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cn(CCOCCO)nn3)ccc2[nH]1.
What is the InChIKey of N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide?
The InChIKey is OOPSEKDXUZWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O6/c1-42-26-4-2-3-20-25(39)13-24-27(28(20)26)18(14-31)15-37(24)30(41)22-12-17-11-19(5-6-21(17)33-22)32-29(40)23-16-36(35-34-23)7-9-43-10-8-38/h2-6,11-13,16,18,33,38-39H,7-10,14-15H2,1H3,(H,32,40).
What are the key properties of N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide?
N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide has a molecular weight of 605.05 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(chloromethyl)-5-hydroxy-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 75183196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).