cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate

C19H23FN2O3 — CID 142089232

IUPACcis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(NC(=O)c2cc3cc(F)ccc3[nH]2)[C@H](C)C1
InChIInChI=1S/C19H23FN2O3/c1-3-25-19(24)12-4-6-15(11(2)8-12)22-18(23)17-10-13-9-14(20)5-7-16(13)21-17/h5,7,9-12,15,21H,3-4,6,8H2,1-2H3,(H,22,23)/t11-,12+,15?/m1/s1
InChIKeyTWWLXFJOGYJADI-ZVORSSOTSA-N
MW346.40 g/mol
LogP3.40
Rot. Bonds4

About cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate

cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate (PubChem CID 142089232) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate
PubChem CID142089232
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Namecis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(NC(=O)c2cc3cc(F)ccc3[nH]2)[C@H](C)C1
InChIInChI=1S/C19H23FN2O3/c1-3-25-19(24)12-4-6-15(11(2)8-12)22-18(23)17-10-13-9-14(20)5-7-16(13)21-17/h5,7,9-12,15,21H,3-4,6,8H2,1-2H3,(H,22,23)/t11-,12+,15?/m1/s1
InChIKeyTWWLXFJOGYJADI-ZVORSSOTSA-N
XLogP3.40
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 67056797
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
ethyl N-[4-[(5-fluoro-1H-indole-2-carbonyl)amino]phenyl]carbamate
CID 60515778
N-(2,4-dimethylcyclohexyl)-1H-indole-2-carboxamide
CID 63998403
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 172664472
5-fluoro-N-[2-(2-fluorophenyl)cyclopropyl]-1H-indole-2-carboxamide
CID 126806763
5-chloro-N-[(1S,2R,4S)-2-methyl-4-(methylsulfonylmethyl)cyclohexyl]-1H-indole-2-carboxamide
CID 58208842
5-fluoro-N-[(1R)-1-propyl-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 143271417
5-fluoro-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 39144539
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-5-methyl-1H-indole-2-carboxamide
CID 11897305
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-5-fluoro-1H-indole-2-carboxamide
CID 135099333
5-amino-N-(2,3-dimethylcyclohexyl)-1H-indole-2-carboxamide
CID 63117889

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate (CID 142089232) is cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCC(NC(=O)c2cc3cc(F)ccc3[nH]2)[C@H](C)C1.
What is the InChIKey of cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate?
The InChIKey is TWWLXFJOGYJADI-ZVORSSOTSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-3-25-19(24)12-4-6-15(11(2)8-12)22-18(23)17-10-13-9-14(20)5-7-16(13)21-17/h5,7,9-12,15,21H,3-4,6,8H2,1-2H3,(H,22,23)/t11-,12+,15?/m1/s1.
What are the key properties of cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate?
cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate has a molecular weight of 346.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-4-[(5-fluoro-1H-indole-2-carbonyl)amino]-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 142089232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).