methyl 8-(chloromethyl)-4-hydroxy-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

C33H37ClN6O7 — CID 10842128

IUPACmethyl 8-(chloromethyl)-4-hydroxy-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(O)cc3c(c12)C(CCl)CN3C(=O)/C=C/c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C
InChIInChI=1S/C33H37ClN6O7/c1-17-26(31(44)46-7)28-27-18(13-34)14-40(22(27)12-24(41)29(28)35-17)25(42)9-8-21-10-19(15-38(21)5)36-30(43)23-11-20(16-39(23)6)37-32(45)47-33(2,3)4/h8-12,15-16,18,35,41H,13-14H2,1-7H3,(H,36,43)(H,37,45)/b9-8+
InChIKeyRABZRDRVDCUSNN-CMDGGOBGSA-N
MW665.15 g/mol
LogP5.63
Rot. Bonds7

About methyl 8-(chloromethyl)-4-hydroxy-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 8-(chloromethyl)-4-hydroxy-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 10842128) has the molecular formula C33H37ClN6O7 and a molecular weight of 665.15 g/mol. Its IUPAC name is methyl 8-(chloromethyl)-4-hydroxy-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 8-(chloromethyl)-4-hydroxy-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 CID10842128
Molecular FormulaC33H37ClN6O7
Molecular Weight665.15 g/mol
Exact Mass664.24
IUPAC Namemethyl 8-(chloromethyl)-4-hydroxy-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(O)cc3c(c12)C(CCl)CN3C(=O)/C=C/c1cc(NC(=O)c2cc(NC(=O)OC(C)(C)C)cn2C)cn1C
InChIInChI=1S/C33H37ClN6O7/c1-17-26(31(44)46-7)28-27-18(13-34)14-40(22(27)12-24(41)29(28)35-17)25(42)9-8-21-10-19(15-38(21)5)36-30(43)23-11-20(16-39(23)6)37-32(45)47-33(2,3)4/h8-12,15-16,18,35,41H,13-14H2,1-7H3,(H,36,43)(H,37,45)/b9-8+
InChIKeyRABZRDRVDCUSNN-CMDGGOBGSA-N
XLogP5.63
TPSA159.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.15
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 8-(chloromethyl)-4-hydroxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl (8S)-4-acetyloxy-8-(chloromethyl)-2-methyl-6-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]prop-2-enoyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 100948717
methyl (8S)-8-(bromomethyl)-4-hydroxy-6-[(E)-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]prop-2-enoyl]-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 10604033
tert-butyl N-[2-[[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamate
CID 101150065
ethane;methyl (8S)-8-(chloromethyl)-4-hydroxy-2-methyl-6-(5-nitro-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 142190468
(E)-1-[(8S)-8-(chloromethyl)-1-[(dimethylamino)methyl]-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 100937900
tert-butyl N-[2-[[2-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 118146422
methyl (1S,12R)-10-[(E)-3-[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 177479391
methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 11803112
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
[1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride
CID 11017555
N-[2-[1-acetyl-8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-1H-indol-5-yl]-4,5,6-trimethoxy-1H-indole-2-carboxamide
CID 89397781

Frequently Asked Questions

What is the IUPAC name of methyl 8-(chloromethyl)-4-hydroxy-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 8-(chloromethyl)-4-hydroxy-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 10842128) is methyl 8-(chloromethyl)-4-hydroxy-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 8-(chloromethyl)-4-hydroxy-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 8-(chloromethyl)-4-hydroxy-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(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 8-(chloromethyl)-4-hydroxy-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 RABZRDRVDCUSNN-CMDGGOBGSA-N. The full InChI is InChI=1S/C33H37ClN6O7/c1-17-26(31(44)46-7)28-27-18(13-34)14-40(22(27)12-24(41)29(28)35-17)25(42)9-8-21-10-19(15-38(21)5)36-30(43)23-11-20(16-39(23)6)37-32(45)47-33(2,3)4/h8-12,15-16,18,35,41H,13-14H2,1-7H3,(H,36,43)(H,37,45)/b9-8+.
What are the key properties of methyl 8-(chloromethyl)-4-hydroxy-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 8-(chloromethyl)-4-hydroxy-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 665.15 g/mol, XLogP of 5.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(chloromethyl)-4-hydroxy-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 10842128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).