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

C35H24ClF3N6O5 — CID 57031542

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-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(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4c(cn3)[nH]c3ccccc34)ccc2[nH]1
InChIInChI=1S/C35H24ClF3N6O5/c1-50-34(49)29-28-27-16(12-36)14-45(25(27)11-26(46)30(28)44-31(29)35(37,38)39)33(48)23-9-15-8-17(6-7-20(15)42-23)41-32(47)22-10-19-18-4-2-3-5-21(18)43-24(19)13-40-22/h2-11,13,16,42-44,46H,12,14H2,1H3,(H,41,47)/t16-/m1/s1
InChIKeyZBGDWVUFLFCLLX-MRXNPFEDSA-N
MW701.06 g/mol
LogP7.42
Rot. Bonds5

About methyl (8S)-8-(chloromethyl)-4-hydroxy-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-hydroxy-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 57031542) has the molecular formula C35H24ClF3N6O5 and a molecular weight of 701.06 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-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-hydroxy-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 CID57031542
Molecular FormulaC35H24ClF3N6O5
Molecular Weight701.06 g/mol
Exact Mass700.14
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-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(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4c(cn3)[nH]c3ccccc34)ccc2[nH]1
InChIInChI=1S/C35H24ClF3N6O5/c1-50-34(49)29-28-27-16(12-36)14-45(25(27)11-26(46)30(28)44-31(29)35(37,38)39)33(48)23-9-15-8-17(6-7-20(15)42-23)41-32(47)22-10-19-18-4-2-3-5-21(18)43-24(19)13-40-22/h2-11,13,16,42-44,46H,12,14H2,1H3,(H,41,47)/t16-/m1/s1
InChIKeyZBGDWVUFLFCLLX-MRXNPFEDSA-N
XLogP7.42
TPSA156.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 57.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-4-hydroxy-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-hydroxy-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-hydroxy-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 57031542) is methyl (8S)-8-(chloromethyl)-4-hydroxy-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-hydroxy-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-hydroxy-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(O)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-hydroxy-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 ZBGDWVUFLFCLLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C35H24ClF3N6O5/c1-50-34(49)29-28-27-16(12-36)14-45(25(27)11-26(46)30(28)44-31(29)35(37,38)39)33(48)23-9-15-8-17(6-7-20(15)42-23)41-32(47)22-10-19-18-4-2-3-5-21(18)43-24(19)13-40-22/h2-11,13,16,42-44,46H,12,14H2,1H3,(H,41,47)/t16-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-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-hydroxy-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 701.06 g/mol, XLogP of 7.42, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-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 57031542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).