benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate

C23H22F2N2O2 — CID 166579522

IUPACbenzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CC=C(c2c[nH]c3c(F)cc(F)cc23)CC1
InChIInChI=1S/C23H22F2N2O2/c1-27(23(28)29-14-15-5-3-2-4-6-15)18-9-7-16(8-10-18)20-13-26-22-19(20)11-17(24)12-21(22)25/h2-7,11-13,18,26H,8-10,14H2,1H3
InChIKeyVCXKNVHFLRQZIN-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.65
Rot. Bonds4

About benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate

benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate (PubChem CID 166579522) has the molecular formula C23H22F2N2O2 and a molecular weight of 396.44 g/mol. Its IUPAC name is benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate
PubChem CID166579522
Molecular FormulaC23H22F2N2O2
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Namebenzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CC=C(c2c[nH]c3c(F)cc(F)cc23)CC1
InChIInChI=1S/C23H22F2N2O2/c1-27(23(28)29-14-15-5-3-2-4-6-15)18-9-7-16(8-10-18)20-13-26-22-19(20)11-17(24)12-21(22)25/h2-7,11-13,18,26H,8-10,14H2,1H3
InChIKeyVCXKNVHFLRQZIN-UHFFFAOYSA-N
XLogP5.65
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate (CID 166579522) is benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)C1CC=C(c2c[nH]c3c(F)cc(F)cc23)CC1.
What is the InChIKey of benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
The InChIKey is VCXKNVHFLRQZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O2/c1-27(23(28)29-14-15-5-3-2-4-6-15)18-9-7-16(8-10-18)20-13-26-22-19(20)11-17(24)12-21(22)25/h2-7,11-13,18,26H,8-10,14H2,1H3.
What are the key properties of benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate?
benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate has a molecular weight of 396.44 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5,7-difluoro-1H-indol-3-yl)cyclohex-3-en-1-yl]-N-methylcarbamate is sourced from PubChem (CID 166579522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).