[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C19H24ClN3O2 — CID 144891886

IUPAC[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C
InChIInChI=1S/C19H24ClN3O2/c1-21-8-9-22(2)19(24)25-17-10-16-18(13(11-20)12-23(16)3)15-7-5-4-6-14(15)17/h4-7,10,13,21H,8-9,11-12H2,1-3H3
InChIKeyFRDCUQYOEWIWAS-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.26
Rot. Bonds5

About [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 144891886) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Name[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
PubChem CID144891886
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Name[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
SMILESCNCCN(C)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C
InChIInChI=1S/C19H24ClN3O2/c1-21-8-9-22(2)19(24)25-17-10-16-18(13(11-20)12-23(16)3)15-7-5-4-6-14(15)17/h4-7,10,13,21H,8-9,11-12H2,1-3H3
InChIKeyFRDCUQYOEWIWAS-UHFFFAOYSA-N
XLogP3.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.26
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

[3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 165106167
[3-[5-[(1S)-1-(chloromethyl)-5-[(2S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 138457939
[1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate
CID 118129565
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
[1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate
CID 138463776
[3-[2-[1-[2-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]cyclopentyl]acetyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 118261679
[3-[4-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]cubane-1-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 138457861
[3-[5-[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1,3,4-thiadiazole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 146247532
[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-prop-1-en-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrazole-3-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 118261664
[(1S)-1-(chloromethyl)-3-[[5-[(1S)-1-(chloromethyl)-5-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]ethyl-methylcarbamoyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-2-yl]-hydroxymethyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 139380561
6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid
CID 178065828

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 144891886) is [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C.
What is the InChIKey of [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
The InChIKey is FRDCUQYOEWIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-21-8-9-22(2)19(24)25-17-10-16-18(13(11-20)12-23(16)3)15-7-5-4-6-14(15)17/h4-7,10,13,21H,8-9,11-12H2,1-3H3.
What are the key properties of [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate?
[1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 361.87 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-3-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 144891886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).