(2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide

C27H36FN3O4S — CID 143766383

IUPAC(2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESCCS(=O)n1c2c(c3cc(C(=O)N4CCC[C@@H]4C(=O)NCCF)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36FN3O4S/c1-2-36(34)31-23-7-5-19(18-9-14-35-15-10-18)16-21(23)22-17-20(6-8-24(22)31)27(33)30-13-3-4-25(30)26(32)29-12-11-28/h6,8,17-19,25H,2-5,7,9-16H2,1H3,(H,29,32)/t19?,25-,36?/m1/s1
InChIKeyZTQBWEYLBLWBMG-NTUNRWKPSA-N
MW517.67 g/mol
LogP3.39
Rot. Bonds7

About (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 143766383) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
PubChem CID143766383
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC Name(2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESCCS(=O)n1c2c(c3cc(C(=O)N4CCC[C@@H]4C(=O)NCCF)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36FN3O4S/c1-2-36(34)31-23-7-5-19(18-9-14-35-15-10-18)16-21(23)22-17-20(6-8-24(22)31)27(33)30-13-3-4-25(30)26(32)29-12-11-28/h6,8,17-19,25H,2-5,7,9-16H2,1H3,(H,29,32)/t19?,25-,36?/m1/s1
InChIKeyZTQBWEYLBLWBMG-NTUNRWKPSA-N
XLogP3.39
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (CID 143766383) is (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is CCS(=O)n1c2c(c3cc(C(=O)N4CCC[C@@H]4C(=O)NCCF)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZTQBWEYLBLWBMG-NTUNRWKPSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-2-36(34)31-23-7-5-19(18-9-14-35-15-10-18)16-21(23)22-17-20(6-8-24(22)31)27(33)30-13-3-4-25(30)26(32)29-12-11-28/h6,8,17-19,25H,2-5,7,9-16H2,1H3,(H,29,32)/t19?,25-,36?/m1/s1.
What are the key properties of (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[9-ethylsulfinyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143766383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).