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

C34H25ClF3N5O6 — CID 10556582

IUPACmethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-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(OC)cccc4cn3)ccc2[nH]1
InChIInChI=1S/C34H25ClF3N5O6/c1-48-25-5-3-4-15-13-39-21(10-19(15)25)31(45)40-18-6-7-20-16(8-18)9-22(41-20)32(46)43-14-17(12-35)26-23(43)11-24(44)29-27(26)28(33(47)49-2)30(42-29)34(36,37)38/h3-11,13,17,41-42,44H,12,14H2,1-2H3,(H,40,45)/t17-/m1/s1
InChIKeyYEMUYHBXSQHJGK-QGZVFWFLSA-N
MW692.05 g/mol
LogP6.95
Rot. Bonds6

About methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-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-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10556582) has the molecular formula C34H25ClF3N5O6 and a molecular weight of 692.05 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-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-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
PubChem CID10556582
Molecular FormulaC34H25ClF3N5O6
Molecular Weight692.05 g/mol
Exact Mass691.14
IUPAC Namemethyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-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(OC)cccc4cn3)ccc2[nH]1
InChIInChI=1S/C34H25ClF3N5O6/c1-48-25-5-3-4-15-13-39-21(10-19(15)25)31(45)40-18-6-7-20-16(8-18)9-22(41-20)32(46)43-14-17(12-35)26-23(43)11-24(44)29-27(26)28(33(47)49-2)30(42-29)34(36,37)38/h3-11,13,17,41-42,44H,12,14H2,1-2H3,(H,40,45)/t17-/m1/s1
InChIKeyYEMUYHBXSQHJGK-QGZVFWFLSA-N
XLogP6.95
TPSA149.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.05
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-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-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10556582) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-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-[(5-methoxyisoquinoline-3-carbonyl)amino]-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-[(5-methoxyisoquinoline-3-carbonyl)amino]-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(OC)cccc4cn3)ccc2[nH]1.
What is the InChIKey of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?
The InChIKey is YEMUYHBXSQHJGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C34H25ClF3N5O6/c1-48-25-5-3-4-15-13-39-21(10-19(15)25)31(45)40-18-6-7-20-16(8-18)9-22(41-20)32(46)43-14-17(12-35)26-23(43)11-24(44)29-27(26)28(33(47)49-2)30(42-29)34(36,37)38/h3-11,13,17,41-42,44H,12,14H2,1-2H3,(H,40,45)/t17-/m1/s1.
What are the key properties of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-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-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 692.05 g/mol, XLogP of 6.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10556582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).