(8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid

C39H33ClF3N7O7 — CID 22872742

IUPAC(8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
SMILESCOc1cccc2cnc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)N5CCN(C)CC5)c5[nH]c(C(F)(F)F)c(C(=O)O)c65)cc4c3)cc12
InChIInChI=1S/C39H33ClF3N7O7/c1-48-8-10-49(11-9-48)38(55)57-29-15-27-30(31-32(37(53)54)34(39(41,42)43)47-33(29)31)21(16-40)18-50(27)36(52)26-13-20-12-22(6-7-24(20)46-26)45-35(51)25-14-23-19(17-44-25)4-3-5-28(23)56-2/h3-7,12-15,17,21,46-47H,8-11,16,18H2,1-2H3,(H,45,51)(H,53,54)/t21-/m1/s1
InChIKeyZUSPCFXRHJYAEO-OAQYLSRUSA-N
MW804.18 g/mol
LogP6.90
Rot. Bonds7

About (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid

(8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid (PubChem CID 22872742) has the molecular formula C39H33ClF3N7O7 and a molecular weight of 804.18 g/mol. Its IUPAC name is (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid.

Molecular Properties

Compound Name(8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
PubChem CID22872742
Molecular FormulaC39H33ClF3N7O7
Molecular Weight804.18 g/mol
Exact Mass803.21
IUPAC Name(8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid
SMILESCOc1cccc2cnc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)N5CCN(C)CC5)c5[nH]c(C(F)(F)F)c(C(=O)O)c65)cc4c3)cc12
InChIInChI=1S/C39H33ClF3N7O7/c1-48-8-10-49(11-9-48)38(55)57-29-15-27-30(31-32(37(53)54)34(39(41,42)43)47-33(29)31)21(16-40)18-50(27)36(52)26-13-20-12-22(6-7-24(20)46-26)45-35(51)25-14-23-19(17-44-25)4-3-5-28(23)56-2/h3-7,12-15,17,21,46-47H,8-11,16,18H2,1-2H3,(H,45,51)(H,53,54)/t21-/m1/s1
InChIKeyZUSPCFXRHJYAEO-OAQYLSRUSA-N
XLogP6.90
TPSA173.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.18
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The IUPAC name of (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid (CID 22872742) is (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid.
What is the SMILES notation for (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The canonical SMILES for (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid is COc1cccc2cnc(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OC(=O)N5CCN(C)CC5)c5[nH]c(C(F)(F)F)c(C(=O)O)c65)cc4c3)cc12.
What is the InChIKey of (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
The InChIKey is ZUSPCFXRHJYAEO-OAQYLSRUSA-N. The full InChI is InChI=1S/C39H33ClF3N7O7/c1-48-8-10-49(11-9-48)38(55)57-29-15-27-30(31-32(37(53)54)34(39(41,42)43)47-33(29)31)21(16-40)18-50(27)36(52)26-13-20-12-22(6-7-24(20)46-26)45-35(51)25-14-23-19(17-44-25)4-3-5-28(23)56-2/h3-7,12-15,17,21,46-47H,8-11,16,18H2,1-2H3,(H,45,51)(H,53,54)/t21-/m1/s1.
What are the key properties of (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid?
(8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid has a molecular weight of 804.18 g/mol, XLogP of 6.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(chloromethyl)-6-[5-[(5-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylic acid is sourced from PubChem (CID 22872742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).