tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate

C21H28FN3O3 — CID 170781317

IUPACtert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate
SMILESCc1[nH]c2c(C(N)=O)ccc(C3CCCC(NC(=O)OC(C)(C)C)C3)c2c1F
InChIInChI=1S/C21H28FN3O3/c1-11-17(22)16-14(8-9-15(19(23)26)18(16)24-11)12-6-5-7-13(10-12)25-20(27)28-21(2,3)4/h8-9,12-13,24H,5-7,10H2,1-4H3,(H2,23,26)(H,25,27)
InChIKeyZCHWNHAYYAOWJE-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate

tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate (PubChem CID 170781317) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate
PubChem CID170781317
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nametert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate
SMILESCc1[nH]c2c(C(N)=O)ccc(C3CCCC(NC(=O)OC(C)(C)C)C3)c2c1F
InChIInChI=1S/C21H28FN3O3/c1-11-17(22)16-14(8-9-15(19(23)26)18(16)24-11)12-6-5-7-13(10-12)25-20(27)28-21(2,3)4/h8-9,12-13,24H,5-7,10H2,1-4H3,(H2,23,26)(H,25,27)
InChIKeyZCHWNHAYYAOWJE-UHFFFAOYSA-N
XLogP4.27
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,3S)-3-(5-amino-2-methylphenyl)cyclohexyl]carbamate
CID 125450247
tert-butyl N-[1-(7-carbamoyl-5-fluoro-2,3-dimethyl-1H-indol-4-yl)piperidin-3-yl]carbamate
CID 170639735
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150
tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
tert-butyl N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)cyclohexyl]carbamate
CID 66723971
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate (CID 170781317) is tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate is Cc1[nH]c2c(C(N)=O)ccc(C3CCCC(NC(=O)OC(C)(C)C)C3)c2c1F.
What is the InChIKey of tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate?
The InChIKey is ZCHWNHAYYAOWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-11-17(22)16-14(8-9-15(19(23)26)18(16)24-11)12-6-5-7-13(10-12)25-20(27)28-21(2,3)4/h8-9,12-13,24H,5-7,10H2,1-4H3,(H2,23,26)(H,25,27).
What are the key properties of tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate?
tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate has a molecular weight of 389.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(7-carbamoyl-3-fluoro-2-methyl-1H-indol-4-yl)cyclohexyl]carbamate is sourced from PubChem (CID 170781317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).