propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

C24H23FN2O3 — CID 58149401

IUPACpropan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1Cc2c(n(Cc3cc(F)ccc3O)c3ccc(C#N)cc23)C1
InChIInChI=1S/C24H23FN2O3/c1-14(2)30-24(29)10-16-8-20-19-7-15(12-26)3-5-21(19)27(22(20)9-16)13-17-11-18(25)4-6-23(17)28/h3-7,11,14,16,28H,8-10,13H2,1-2H3/t16-/m0/s1
InChIKeyAODQZKPQBJGTMT-INIZCTEOSA-N
MW406.46 g/mol
LogP4.46
Rot. Bonds5

About propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate

propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (PubChem CID 58149401) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
PubChem CID58149401
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Namepropan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1Cc2c(n(Cc3cc(F)ccc3O)c3ccc(C#N)cc23)C1
InChIInChI=1S/C24H23FN2O3/c1-14(2)30-24(29)10-16-8-20-19-7-15(12-26)3-5-21(19)27(22(20)9-16)13-17-11-18(25)4-6-23(17)28/h3-7,11,14,16,28H,8-10,13H2,1-2H3/t16-/m0/s1
InChIKeyAODQZKPQBJGTMT-INIZCTEOSA-N
XLogP4.46
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[(2S)-7-cyano-4-[(3-methoxy-2-pyridinyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
CID 58149406
propan-2-yl 2-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
CID 58149396
propan-2-yl 2-[(2S)-4-[[(2R,3R)-3-(2-chloroacetyl)oxy-1-methylpyrrolidin-2-yl]methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate
CID 58149387
propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 89117726
propan-2-yl N-[4-[(3-bromo-4-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 66933640
9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
CID 143383356
propan-2-yl N-[(2S)-7-cyano-4-[[(2R,3R)-3-hydroxy-1-methylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 66933305
propan-2-yl N-[7-cyano-4-[[2-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 67251093
N-[9-[(5-chlorothiophen-2-yl)methyl]-6-cyano-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 59161214
2-methylpropyl N-[7-cyano-4-(pyridin-2-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
CID 59242706
(2R)-2-amino-4-(1,2-thiazol-3-ylmethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carbonitrile
CID 59242717
[(2S)-4-[(2-amino-3-pyridinyl)methyl]-7-cyano-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamic acid
CID 150832588

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate (CID 58149401) is propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is CC(C)OC(=O)C[C@H]1Cc2c(n(Cc3cc(F)ccc3O)c3ccc(C#N)cc23)C1.
What is the InChIKey of propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
The InChIKey is AODQZKPQBJGTMT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-14(2)30-24(29)10-16-8-20-19-7-15(12-26)3-5-21(19)27(22(20)9-16)13-17-11-18(25)4-6-23(17)28/h3-7,11,14,16,28H,8-10,13H2,1-2H3/t16-/m0/s1.
What are the key properties of propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate?
propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate has a molecular weight of 406.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2S)-7-cyano-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]acetate is sourced from PubChem (CID 58149401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).