[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride

C14H16Cl2N2O2 — CID 118254331

IUPAC[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2.Cl
InChIInChI=1S/C14H15ClN2O2.ClH/c1-7-5-17-14-11(19-8(2)18)3-10-13(12(7)14)9(4-15)6-16-10;/h3,5,9,16-17H,4,6H2,1-2H3;1H/t9-;/m1./s1
InChIKeyIHTZGDJRHLTMBB-SBSPUUFOSA-N
MW315.20 g/mol
LogP3.57
Rot. Bonds2

About [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride

[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride (PubChem CID 118254331) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride
PubChem CID118254331
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2.Cl
InChIInChI=1S/C14H15ClN2O2.ClH/c1-7-5-17-14-11(19-8(2)18)3-10-13(12(7)14)9(4-15)6-16-10;/h3,5,9,16-17H,4,6H2,1-2H3;1H/t9-;/m1./s1
InChIKeyIHTZGDJRHLTMBB-SBSPUUFOSA-N
XLogP3.57
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-ol
CID 10934611
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate
CID 122529735
[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
CID 157260371
[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
[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-ethoxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
CID 123400099
[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
[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate
CID 118261580
1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
CID 122577546
[(8S)-8-(chloromethyl)-6-[4-[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]cubane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate
CID 138512374
2-[(8S)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl]acetic acid
CID 150726063
[8-(chloromethyl)-6-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethyl-1-methylcyclobutanecarbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphite
CID 138457882

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride?
The IUPAC name of [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride (CID 118254331) is [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride.
What is the SMILES notation for [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride?
The canonical SMILES for [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride is CC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2.Cl.
What is the InChIKey of [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride?
The InChIKey is IHTZGDJRHLTMBB-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H15ClN2O2.ClH/c1-7-5-17-14-11(19-8(2)18)3-10-13(12(7)14)9(4-15)6-16-10;/h3,5,9,16-17H,4,6H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride?
[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride has a molecular weight of 315.20 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;hydrochloride is sourced from PubChem (CID 118254331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).