[6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

About [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate

[6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (PubChem CID 140917014) has the molecular formula C38H41ClN4O7 and a molecular weight of 701.22 g/mol. Its IUPAC name is [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.

Molecular Properties

Compound Name	[6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
PubChem CID	140917014
Molecular Formula	C38H41ClN4O7
Molecular Weight	701.22 g/mol
Exact Mass	700.27
IUPAC Name	[6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
SMILES	CC(=O)Oc1cc2c(c3c(C)c[nH]c13)C(CO)CN2C(=O)C12CCC(C(=O)N3CC(CCl)c4c3cc(OC(C)=O)c3[nH]cc(C)c43)(CC1)CC2
InChI	InChI=1S/C38H41ClN4O7/c1-19-14-40-33-27(49-21(3)45)11-25-31(29(19)33)23(13-39)16-42(25)35(47)37-5-8-38(9-6-37,10-7-37)36(48)43-17-24(18-44)32-26(43)12-28(50-22(4)46)34-30(32)20(2)15-41-34/h11-12,14-15,23-24,40-41,44H,5-10,13,16-18H2,1-4H3
InChIKey	KCTMMIQICHVUQA-UHFFFAOYSA-N
XLogP	6.25
TPSA	145.03 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.22
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The IUPAC name of [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate (CID 140917014) is [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate.

What is the SMILES notation for [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The canonical SMILES for [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is CC(=O)Oc1cc2c(c3c(C)c[nH]c13)C(CO)CN2C(=O)C12CCC(C(=O)N3CC(CCl)c4c3cc(OC(C)=O)c3[nH]cc(C)c43)(CC1)CC2.

What is the InChIKey of [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

The InChIKey is KCTMMIQICHVUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN4O7/c1-19-14-40-33-27(49-21(3)45)11-25-31(29(19)33)23(13-39)16-42(25)35(47)37-5-8-38(9-6-37,10-7-37)36(48)43-17-24(18-44)32-26(43)12-28(50-22(4)46)34-30(32)20(2)15-41-34/h11-12,14-15,23-24,40-41,44H,5-10,13,16-18H2,1-4H3.

What are the key properties of [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate?

[6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate has a molecular weight of 701.22 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[2.2.2]octane-1-carbonyl]-8-(hydroxymethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate is sourced from PubChem (CID 140917014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).