benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate

C23H23FN2O3 — CID 66679502

IUPACbenzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate
SMILESNC(=O)C1CCC(C(=O)OCc2ccccc2)c2c1n(CCF)c1ccccc21
InChIInChI=1S/C23H23FN2O3/c24-12-13-26-19-9-5-4-8-16(19)20-17(10-11-18(21(20)26)22(25)27)23(28)29-14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H2,25,27)
InChIKeyHHBFLHPJMRPJCS-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.80
Rot. Bonds6

About benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate

benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate (PubChem CID 66679502) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate
PubChem CID66679502
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Namebenzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate
SMILESNC(=O)C1CCC(C(=O)OCc2ccccc2)c2c1n(CCF)c1ccccc21
InChIInChI=1S/C23H23FN2O3/c24-12-13-26-19-9-5-4-8-16(19)20-17(10-11-18(21(20)26)22(25)27)23(28)29-14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H2,25,27)
InChIKeyHHBFLHPJMRPJCS-UHFFFAOYSA-N
XLogP3.80
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66679594
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CID 90178451
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl 2-hydroxycyclobutane-1-carboxylate
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dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
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CID 90205162

Frequently Asked Questions

What is the IUPAC name of benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate?
The IUPAC name of benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate (CID 66679502) is benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate.
What is the SMILES notation for benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate?
The canonical SMILES for benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate is NC(=O)C1CCC(C(=O)OCc2ccccc2)c2c1n(CCF)c1ccccc21.
What is the InChIKey of benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate?
The InChIKey is HHBFLHPJMRPJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-12-13-26-19-9-5-4-8-16(19)20-17(10-11-18(21(20)26)22(25)27)23(28)29-14-15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H2,25,27).
What are the key properties of benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate?
benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate is sourced from PubChem (CID 66679502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).