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

C27H36FN3O5S — CID 76624203

IUPAC1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCC4C(=O)NCCF)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36FN3O5S/c1-2-37(34,35)31-23-7-5-19(18-9-14-36-15-10-18)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)
InChIKeyHVGOLWDJYYYIDR-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.06
Rot. Bonds7

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

1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 76624203) has the molecular formula C27H36FN3O5S and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
PubChem CID76624203
Molecular FormulaC27H36FN3O5S
Molecular Weight533.67 g/mol
Exact Mass533.24
IUPAC Name1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCC4C(=O)NCCF)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36FN3O5S/c1-2-37(34,35)31-23-7-5-19(18-9-14-36-15-10-18)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)
InChIKeyHVGOLWDJYYYIDR-UHFFFAOYSA-N
XLogP3.06
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (CID 76624203) is 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCC4C(=O)NCCF)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is HVGOLWDJYYYIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O5S/c1-2-37(34,35)31-23-7-5-19(18-9-14-36-15-10-18)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).
What are the key properties of 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 76624203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).