methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate

C20H20ClN3O2 — CID 155517000

IUPACmethyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
SMILESC/N=C(\c1ccc(Cl)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC
InChIInChI=1S/C20H20ClN3O2/c1-22-18(13-7-9-14(21)10-8-13)19-16(11-12-23-20(25)26-2)15-5-3-4-6-17(15)24-19/h3-10,24H,11-12H2,1-2H3,(H,23,25)/b22-18+
InChIKeyFNFSSVJGSJPNBD-RELWKKBWSA-N
MW369.85 g/mol
LogP4.19
Rot. Bonds5

About methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate

methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate (PubChem CID 155517000) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
PubChem CID155517000
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Namemethyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
SMILESC/N=C(\c1ccc(Cl)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC
InChIInChI=1S/C20H20ClN3O2/c1-22-18(13-7-9-14(21)10-8-13)19-16(11-12-23-20(25)26-2)15-5-3-4-6-17(15)24-19/h3-10,24H,11-12H2,1-2H3,(H,23,25)/b22-18+
InChIKeyFNFSSVJGSJPNBD-RELWKKBWSA-N
XLogP4.19
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Luzindole
CID 122162
ST-1936
CID 9921064
2-(4-Chlorophenyl)-1H-indole
CID 220463
5-chloro-2-methyl-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole
CID 10131112
N-pentanoyl-2-benzyltryptamine
CID 3467177
N-[2-(4-chlorophenyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 4782931
2-chloro-9H-carbazole
CID 2752388
N-(2-chlorobenzyl)-2-(1H-indol-3-yl)ethanamine
CID 472130
5-Chloro-2-methyl-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15619875
2-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]propanedinitrile
CID 2740199
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)urea
CID 2883009
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N,N-dihexylacetamide
CID 3995234

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate (CID 155517000) is methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate is C/N=C(\c1ccc(Cl)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC.
What is the InChIKey of methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is FNFSSVJGSJPNBD-RELWKKBWSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-22-18(13-7-9-14(21)10-8-13)19-16(11-12-23-20(25)26-2)15-5-3-4-6-17(15)24-19/h3-10,24H,11-12H2,1-2H3,(H,23,25)/b22-18+.
What are the key properties of methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate?
methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 369.85 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 155517000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).