[6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

C36H38Cl2N4O6 — CID 118268142

IUPAC[6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
SMILESCC(=O)Oc1cc2c(c3c(C)c[nH]c13)C(CCl)CN2C(=O)CCC1(C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2[nH]cc(C)c32)CCC1
InChIInChI=1S/C36H38Cl2N4O6/c1-18-14-39-33-26(47-20(3)43)10-24-31(29(18)33)22(12-37)16-41(24)28(45)6-9-36(7-5-8-36)35(46)42-17-23(13-38)32-25(42)11-27(48-21(4)44)34-30(32)19(2)15-40-34/h10-11,14-15,22-23,39-40H,5-9,12-13,16-17H2,1-4H3
InChIKeyOHWDXSMQAYBRQJ-UHFFFAOYSA-N
MW693.63 g/mol
LogP7.11
Rot. Bonds8

About [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

[6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (PubChem CID 118268142) has the molecular formula C36H38Cl2N4O6 and a molecular weight of 693.63 g/mol. Its IUPAC name is [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.

Molecular Properties

Compound Name[6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
PubChem CID118268142
Molecular FormulaC36H38Cl2N4O6
Molecular Weight693.63 g/mol
Exact Mass692.22
IUPAC Name[6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
SMILESCC(=O)Oc1cc2c(c3c(C)c[nH]c13)C(CCl)CN2C(=O)CCC1(C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2[nH]cc(C)c32)CCC1
InChIInChI=1S/C36H38Cl2N4O6/c1-18-14-39-33-26(47-20(3)43)10-24-31(29(18)33)22(12-37)16-41(24)28(45)6-9-36(7-5-8-36)35(46)42-17-23(13-38)32-25(42)11-27(48-21(4)44)34-30(32)19(2)15-40-34/h10-11,14-15,22-23,39-40H,5-9,12-13,16-17H2,1-4H3
InChIKeyOHWDXSMQAYBRQJ-UHFFFAOYSA-N
XLogP7.11
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.63
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?
The IUPAC name of [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (CID 118268142) is [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.
What is the SMILES notation for [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?
The canonical SMILES for [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is CC(=O)Oc1cc2c(c3c(C)c[nH]c13)C(CCl)CN2C(=O)CCC1(C(=O)N2CC(CCl)c3c2cc(OC(C)=O)c2[nH]cc(C)c32)CCC1.
What is the InChIKey of [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?
The InChIKey is OHWDXSMQAYBRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N4O6/c1-18-14-39-33-26(47-20(3)43)10-24-31(29(18)33)22(12-37)16-41(24)28(45)6-9-36(7-5-8-36)35(46)42-17-23(13-38)32-25(42)11-27(48-21(4)44)34-30(32)19(2)15-40-34/h10-11,14-15,22-23,39-40H,5-9,12-13,16-17H2,1-4H3.
What are the key properties of [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?
[6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate has a molecular weight of 693.63 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[1-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cyclobutyl]propanoyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is sourced from PubChem (CID 118268142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).