[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C20H24ClN3O2 — CID 145156539

IUPAC[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cc3c(c4ccccc24)C(CCCl)CN3)CC1
InChIInChI=1S/C20H24ClN3O2/c1-23-8-10-24(11-9-23)20(25)26-18-12-17-19(14(6-7-21)13-22-17)16-5-3-2-4-15(16)18/h2-5,12,14,22H,6-11,13H2,1H3
InChIKeyZIQUURCXAMINFA-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.72
Rot. Bonds3

About [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 145156539) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID145156539
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2cc3c(c4ccccc24)C(CCCl)CN3)CC1
InChIInChI=1S/C20H24ClN3O2/c1-23-8-10-24(11-9-23)20(25)26-18-12-17-19(14(6-7-21)13-22-17)16-5-3-2-4-15(16)18/h2-5,12,14,22H,6-11,13H2,1H3
InChIKeyZIQUURCXAMINFA-UHFFFAOYSA-N
XLogP3.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
CID 175786411
tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 146570238
[(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59314514
1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
CID 122577546
[(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 126648107
1H-indol-3-yl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 68557501
[(1S)-3-[5-[2-(2-aminoethoxycarbonylamino)ethoxy]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89361589
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
ethane;(4-methylnaphthalen-1-yl) piperidine-1-carboxylate
CID 142555031
[(1S)-1-(chloromethyl)-3-[5-[[[(3S)-2-methyl-4,5-dioxononan-3-yl]amino]methylamino]-1-benzofuran-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 58596406
[(8R)-8-(chloromethyl)-2-methyl-7,8-dihydro-6H-thieno[2,3-e]indol-4-yl] acetate
CID 122529735
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 145156539) is [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)C(CCCl)CN3)CC1.
What is the InChIKey of [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is ZIQUURCXAMINFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-23-8-10-24(11-9-23)20(25)26-18-12-17-19(14(6-7-21)13-22-17)16-5-3-2-4-15(16)18/h2-5,12,14,22H,6-11,13H2,1H3.
What are the key properties of [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?
[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 373.88 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145156539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).