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

C22H24FN3O3 — CID 89117726

IUPACpropan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@H]1Cc2c(n(Cc3cc(F)ccc3O)c3ccc(N)cc23)C1
InChIInChI=1S/C22H24FN3O3/c1-12(2)29-22(28)25-16-9-18-17-8-15(24)4-5-19(17)26(20(18)10-16)11-13-7-14(23)3-6-21(13)27/h3-8,12,16,27H,9-11,24H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyRTAFUKYQXPBTQC-INIZCTEOSA-N
MW397.45 g/mol
LogP3.72
Rot. Bonds4

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

propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate (PubChem CID 89117726) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
PubChem CID89117726
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Namepropan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@H]1Cc2c(n(Cc3cc(F)ccc3O)c3ccc(N)cc23)C1
InChIInChI=1S/C22H24FN3O3/c1-12(2)29-22(28)25-16-9-18-17-8-15(24)4-5-19(17)26(20(18)10-16)11-13-7-14(23)3-6-21(13)27/h3-8,12,16,27H,9-11,24H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyRTAFUKYQXPBTQC-INIZCTEOSA-N
XLogP3.72
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.72
H-Bond Donors ≤ 53
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The IUPAC name of 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) is propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3cc(F)ccc3O)c3ccc(N)cc23)C1.
What is the InChIKey of propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
The InChIKey is RTAFUKYQXPBTQC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-12(2)29-22(28)25-16-9-18-17-8-15(24)4-5-19(17)26(20(18)10-16)11-13-7-14(23)3-6-21(13)27/h3-8,12,16,27H,9-11,24H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate?
propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate has a molecular weight of 397.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-7-amino-4-[(5-fluoro-2-hydroxyphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-2-yl]carbamate is sourced from PubChem (CID 89117726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).