methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

C47H47ClN4O14 — CID 118643123

IUPACmethyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)ccc3[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C47H47ClN4O14/c1-23(53)61-38-39(62-24(2)54)41(63-25(3)55)45(65-40(38)44(58)60-7)64-36-20-35-37(32-11-9-8-10-31(32)36)28(21-48)22-52(35)43(57)34-19-27-18-30(16-17-33(27)51-34)49-42(56)26-12-14-29(15-13-26)50-46(59)66-47(4,5)6/h8-20,28,38-41,45,51H,21-22H2,1-7H3,(H,49,56)(H,50,59)
InChIKeyJQXHMZZFVXBENO-UHFFFAOYSA-N
MW927.36 g/mol
LogP6.97
Rot. Bonds11

About methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (PubChem CID 118643123) has the molecular formula C47H47ClN4O14 and a molecular weight of 927.36 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
PubChem CID118643123
Molecular FormulaC47H47ClN4O14
Molecular Weight927.36 g/mol
Exact Mass926.28
IUPAC Namemethyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)ccc3[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C47H47ClN4O14/c1-23(53)61-38-39(62-24(2)54)41(63-25(3)55)45(65-40(38)44(58)60-7)64-36-20-35-37(32-11-9-8-10-31(32)36)28(21-48)22-52(35)43(57)34-19-27-18-30(16-17-33(27)51-34)49-42(56)26-12-14-29(15-13-26)50-46(59)66-47(4,5)6/h8-20,28,38-41,45,51H,21-22H2,1-7H3,(H,49,56)(H,50,59)
InChIKeyJQXHMZZFVXBENO-UHFFFAOYSA-N
XLogP6.97
TPSA227.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.36
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate (CID 118643123) is methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)ccc3[nH]2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
The InChIKey is JQXHMZZFVXBENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47ClN4O14/c1-23(53)61-38-39(62-24(2)54)41(63-25(3)55)45(65-40(38)44(58)60-7)64-36-20-35-37(32-11-9-8-10-31(32)36)28(21-48)22-52(35)43(57)34-19-27-18-30(16-17-33(27)51-34)49-42(56)26-12-14-29(15-13-26)50-46(59)66-47(4,5)6/h8-20,28,38-41,45,51H,21-22H2,1-7H3,(H,49,56)(H,50,59).
What are the key properties of methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate has a molecular weight of 927.36 g/mol, XLogP of 6.97, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-[[1-(chloromethyl)-3-[5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 118643123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).