[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride

C30H35Cl2N5O6 — CID 10699235

IUPAC[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C)c(C(=O)N5CC[NH+](C)CC5)c43)[nH]c2c(OC)c1OC.[Cl-]
InChIInChI=1S/C30H34ClN5O6.ClH/c1-15-22(30(39)35-8-6-34(2)7-9-35)24-23-17(13-31)14-36(19(23)12-20(37)26(24)32-15)29(38)18-10-16-11-21(40-3)27(41-4)28(42-5)25(16)33-18;/h10-12,17,32-33,37H,6-9,13-14H2,1-5H3;1H
InChIKeyKGCFLOVYSDJXFR-UHFFFAOYSA-N
MW632.55 g/mol
LogP-0.35
Rot. Bonds6

About [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride

[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride (PubChem CID 10699235) has the molecular formula C30H35Cl2N5O6 and a molecular weight of 632.55 g/mol. Its IUPAC name is [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride.

Molecular Properties

Compound Name[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride
PubChem CID10699235
Molecular FormulaC30H35Cl2N5O6
Molecular Weight632.55 g/mol
Exact Mass631.20
IUPAC Name[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride
SMILESCOc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C)c(C(=O)N5CC[NH+](C)CC5)c43)[nH]c2c(OC)c1OC.[Cl-]
InChIInChI=1S/C30H34ClN5O6.ClH/c1-15-22(30(39)35-8-6-34(2)7-9-35)24-23-17(13-31)14-36(19(23)12-20(37)26(24)32-15)29(38)18-10-16-11-21(40-3)27(41-4)28(42-5)25(16)33-18;/h10-12,17,32-33,37H,6-9,13-14H2,1-5H3;1H
InChIKeyKGCFLOVYSDJXFR-UHFFFAOYSA-N
XLogP-0.35
TPSA124.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.55
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride?
The IUPAC name of [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride (CID 10699235) is [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride.
What is the SMILES notation for [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride?
The canonical SMILES for [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride is COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3[nH]c(C)c(C(=O)N5CC[NH+](C)CC5)c43)[nH]c2c(OC)c1OC.[Cl-].
What is the InChIKey of [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride?
The InChIKey is KGCFLOVYSDJXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O6.ClH/c1-15-22(30(39)35-8-6-34(2)7-9-35)24-23-17(13-31)14-36(19(23)12-20(37)26(24)32-15)29(38)18-10-16-11-21(40-3)27(41-4)28(42-5)25(16)33-18;/h10-12,17,32-33,37H,6-9,13-14H2,1-5H3;1H.
What are the key properties of [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride?
[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride has a molecular weight of 632.55 g/mol, XLogP of -0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride is sourced from PubChem (CID 10699235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).