methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C35H39ClN6O8 — CID 10842491

IUPACmethyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c(OC(C)=O)cc3c(c12)C(CCl)CN3C(=O)/C=C/c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C
InChIInChI=1S/C35H39ClN6O8/c1-18-28(33(46)48-8)30-29-20(14-36)15-42(24(29)13-26(31(30)37-18)49-19(2)43)27(44)10-9-23-11-21(16-40(23)6)38-32(45)25-12-22(17-41(25)7)39-34(47)50-35(3,4)5/h9-13,16-17,20,37H,14-15H2,1-8H3,(H,38,45)(H,39,47)/b10-9+
InChIKeyNKBYOLKFXHJPFY-MDZDMXLPSA-N
MW707.18 g/mol
LogP5.85
Rot. Bonds8

About methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10842491) has the molecular formula C35H39ClN6O8 and a molecular weight of 707.18 g/mol. Its IUPAC name is methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID10842491
Molecular FormulaC35H39ClN6O8
Molecular Weight707.18 g/mol
Exact Mass706.25
IUPAC Namemethyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c(OC(C)=O)cc3c(c12)C(CCl)CN3C(=O)/C=C/c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C
InChIInChI=1S/C35H39ClN6O8/c1-18-28(33(46)48-8)30-29-20(14-36)15-42(24(29)13-26(31(30)37-18)49-19(2)43)27(44)10-9-23-11-21(16-40(23)6)38-32(45)25-12-22(17-41(25)7)39-34(47)50-35(3,4)5/h9-13,16-17,20,37H,14-15H2,1-8H3,(H,38,45)(H,39,47)/b10-9+
InChIKeyNKBYOLKFXHJPFY-MDZDMXLPSA-N
XLogP5.85
TPSA165.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-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 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10842491) is methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C)[nH]c2c(OC(C)=O)cc3c(c12)C(CCl)CN3C(=O)/C=C/c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C.
What is the InChIKey of methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is NKBYOLKFXHJPFY-MDZDMXLPSA-N. The full InChI is InChI=1S/C35H39ClN6O8/c1-18-28(33(46)48-8)30-29-20(14-36)15-42(24(29)13-26(31(30)37-18)49-19(2)43)27(44)10-9-23-11-21(16-40(23)6)38-32(45)25-12-22(17-41(25)7)39-34(47)50-35(3,4)5/h9-13,16-17,20,37H,14-15H2,1-8H3,(H,38,45)(H,39,47)/b10-9+.
What are the key properties of methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 707.18 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10842491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).