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

C26H34FN3O3 — CID 25197228

IUPACN-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
SMILESCn1c2c(c3cc(C(=O)N4CCC(C(=O)NCCF)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H34FN3O3/c1-29-23-4-2-18(17-7-12-33-13-8-17)14-21(23)22-15-19(3-5-24(22)29)26(32)30-11-6-20(16-30)25(31)28-10-9-27/h3,5,15,17-18,20H,2,4,6-14,16H2,1H3,(H,28,31)
InChIKeyHAPJFXSQYSXBEN-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.26
Rot. Bonds5

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

N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 25197228) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
PubChem CID25197228
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC NameN-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
SMILESCn1c2c(c3cc(C(=O)N4CCC(C(=O)NCCF)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C26H34FN3O3/c1-29-23-4-2-18(17-7-12-33-13-8-17)14-21(23)22-15-19(3-5-24(22)29)26(32)30-11-6-20(16-30)25(31)28-10-9-27/h3,5,15,17-18,20H,2,4,6-14,16H2,1H3,(H,28,31)
InChIKeyHAPJFXSQYSXBEN-UHFFFAOYSA-N
XLogP3.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide (CID 25197228) is N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide is Cn1c2c(c3cc(C(=O)N4CCC(C(=O)NCCF)C4)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is HAPJFXSQYSXBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-29-23-4-2-18(17-7-12-33-13-8-17)14-21(23)22-15-19(3-5-24(22)29)26(32)30-11-6-20(16-30)25(31)28-10-9-27/h3,5,15,17-18,20H,2,4,6-14,16H2,1H3,(H,28,31).
What are the key properties of N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 25197228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).