methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C35H28ClF3N4O9 — CID 10723715

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4o3)ccc2[nH]1
InChIInChI=1S/C35H28ClF3N4O9/c1-48-22-9-15-10-23(52-28(15)30(50-3)29(22)49-2)32(45)40-17-5-6-18-14(7-17)8-19(41-18)33(46)43-13-16(12-36)24-20(43)11-21(44)27-25(24)26(34(47)51-4)31(42-27)35(37,38)39/h5-11,16,41-42,44H,12-13H2,1-4H3,(H,40,45)/t16-/m1/s1
InChIKeyRRMSFLWRFMTZSS-MRXNPFEDSA-N
MW741.07 g/mol
LogP7.17
Rot. Bonds8

About methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10723715) has the molecular formula C35H28ClF3N4O9 and a molecular weight of 741.07 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID10723715
Molecular FormulaC35H28ClF3N4O9
Molecular Weight741.07 g/mol
Exact Mass740.15
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4o3)ccc2[nH]1
InChIInChI=1S/C35H28ClF3N4O9/c1-48-22-9-15-10-23(52-28(15)30(50-3)29(22)49-2)32(45)40-17-5-6-18-14(7-17)8-19(41-18)33(46)43-13-16(12-36)24-20(43)11-21(44)27-25(24)26(34(47)51-4)31(42-27)35(37,38)39/h5-11,16,41-42,44H,12-13H2,1-4H3,(H,40,45)/t16-/m1/s1
InChIKeyRRMSFLWRFMTZSS-MRXNPFEDSA-N
XLogP7.17
TPSA168.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.07
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10723715) is methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4o3)ccc2[nH]1.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is RRMSFLWRFMTZSS-MRXNPFEDSA-N. The full InChI is InChI=1S/C35H28ClF3N4O9/c1-48-22-9-15-10-23(52-28(15)30(50-3)29(22)49-2)32(45)40-17-5-6-18-14(7-17)8-19(41-18)33(46)43-13-16(12-36)24-20(43)11-21(44)27-25(24)26(34(47)51-4)31(42-27)35(37,38)39/h5-11,16,41-42,44H,12-13H2,1-4H3,(H,40,45)/t16-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 741.07 g/mol, XLogP of 7.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1-benzofuran-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10723715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).