tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate

C22H26ClFN2O2 — CID 123997848

IUPACtert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1c(Cl)c2ccccc2n1C1C=C(F)C=CC1C
InChIInChI=1S/C22H26ClFN2O2/c1-13-10-11-15(24)12-18(13)26-17-9-7-6-8-16(17)19(23)20(26)14(2)25-21(27)28-22(3,4)5/h6-14,18H,1-5H3,(H,25,27)
InChIKeyVYUWKKRGIDHWEJ-UHFFFAOYSA-N
MW404.91 g/mol
LogP6.48
Rot. Bonds3

About tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate

tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate (PubChem CID 123997848) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate
PubChem CID123997848
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Nametert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1c(Cl)c2ccccc2n1C1C=C(F)C=CC1C
InChIInChI=1S/C22H26ClFN2O2/c1-13-10-11-15(24)12-18(13)26-17-9-7-6-8-16(17)19(23)20(26)14(2)25-21(27)28-22(3,4)5/h6-14,18H,1-5H3,(H,25,27)
InChIKeyVYUWKKRGIDHWEJ-UHFFFAOYSA-N
XLogP6.48
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.91
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate with MolForge

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Related Compounds

methyl [(5-chloro-1H-indol-2-yl)methyl]carbamate
CID 1245948
Cyclohexanecarboxylic acid (5-chloro-1-methyl-1H-indol-2-ylmethyl)-amide
CID 6498761
Ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11234128
Ethyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888013
Ethyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888344
Ethyl 6-chloro-1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888449
ethyl N-[[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl]carbamate
CID 134578494
Ethyl 3-[1-[(4-chlorophenyl)methylamino]but-3-enyl]indole-1-carboxylate
CID 24204946
methyl N-[2-[2-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-1H-indol-3-yl]ethyl]carbamate
CID 155517000
6-Chloro-9-ethyl-1-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 162673084
Ethyl 6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 171353295
tert-butyl 4-[[(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 172442198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate (CID 123997848) is tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1c(Cl)c2ccccc2n1C1C=C(F)C=CC1C.
What is the InChIKey of tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate?
The InChIKey is VYUWKKRGIDHWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-13-10-11-15(24)12-18(13)26-17-9-7-6-8-16(17)19(23)20(26)14(2)25-21(27)28-22(3,4)5/h6-14,18H,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate has a molecular weight of 404.91 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate is sourced from PubChem (CID 123997848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).