methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C41H34ClF3N8O6 — CID 57170059

IUPACmethyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4c(cn3)[nH]c3ccccc34)ccc2[nH]1
InChIInChI=1S/C41H34ClF3N8O6/c1-51-9-11-52(12-10-51)40(57)59-31-16-30-32(33-34(39(56)58-2)36(41(43,44)45)50-35(31)33)21(17-42)19-53(30)38(55)28-14-20-13-22(7-8-25(20)48-28)47-37(54)27-15-24-23-5-3-4-6-26(23)49-29(24)18-46-27/h3-8,13-16,18,21,48-50H,9-12,17,19H2,1-2H3,(H,47,54)/t21-/m1/s1
InChIKeyPHZSMEKDUCPJFF-OAQYLSRUSA-N
MW827.22 g/mol
LogP7.47
Rot. Bonds6

About methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 57170059) has the molecular formula C41H34ClF3N8O6 and a molecular weight of 827.22 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID57170059
Molecular FormulaC41H34ClF3N8O6
Molecular Weight827.22 g/mol
Exact Mass826.22
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4c(cn3)[nH]c3ccccc34)ccc2[nH]1
InChIInChI=1S/C41H34ClF3N8O6/c1-51-9-11-52(12-10-51)40(57)59-31-16-30-32(33-34(39(56)58-2)36(41(43,44)45)50-35(31)33)21(17-42)19-53(30)38(55)28-14-20-13-22(7-8-25(20)48-28)47-37(54)27-15-24-23-5-3-4-6-26(23)49-29(24)18-46-27/h3-8,13-16,18,21,48-50H,9-12,17,19H2,1-2H3,(H,47,54)/t21-/m1/s1
InChIKeyPHZSMEKDUCPJFF-OAQYLSRUSA-N
XLogP7.47
TPSA168.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.22
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-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-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The IUPAC name of methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 57170059) is methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.
What is the SMILES notation for methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4c(cn3)[nH]c3ccccc34)ccc2[nH]1.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is PHZSMEKDUCPJFF-OAQYLSRUSA-N. The full InChI is InChI=1S/C41H34ClF3N8O6/c1-51-9-11-52(12-10-51)40(57)59-31-16-30-32(33-34(39(56)58-2)36(41(43,44)45)50-35(31)33)21(17-42)19-53(30)38(55)28-14-20-13-22(7-8-25(20)48-28)47-37(54)27-15-24-23-5-3-4-6-26(23)49-29(24)18-46-27/h3-8,13-16,18,21,48-50H,9-12,17,19H2,1-2H3,(H,47,54)/t21-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 827.22 g/mol, XLogP of 7.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-(4-methylpiperazine-1-carbonyl)oxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 57170059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).