(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol

C26H28FN3O2 — CID 166782511

IUPAC(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol
SMILESCc1cc(-n2c(C(C)C)c([C@@H]3CCC(/C(O)=C\O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H28FN3O2/c1-14(2)26-25(17-5-4-16(9-17)24(32)13-31)20-11-22-18(12-28-29-22)10-23(20)30(26)19-6-7-21(27)15(3)8-19/h6-8,10-14,16-17,31-32H,4-5,9H2,1-3H3,(H,28,29)/b24-13+/t16?,17-/m1/s1
InChIKeyDNNOPBLJRLIZJT-KUYWSPJOSA-N
MW433.53 g/mol
LogP6.92
Rot. Bonds4

About (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol

(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol (PubChem CID 166782511) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol
PubChem CID166782511
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol
SMILESCc1cc(-n2c(C(C)C)c([C@@H]3CCC(/C(O)=C\O)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H28FN3O2/c1-14(2)26-25(17-5-4-16(9-17)24(32)13-31)20-11-22-18(12-28-29-22)10-23(20)30(26)19-6-7-21(27)15(3)8-19/h6-8,10-14,16-17,31-32H,4-5,9H2,1-3H3,(H,28,29)/b24-13+/t16?,17-/m1/s1
InChIKeyDNNOPBLJRLIZJT-KUYWSPJOSA-N
XLogP6.92
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol with MolForge

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Related Compounds

4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 166558767
3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782427
methyl 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylate
CID 166558746
4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 146521986
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 166782505
3-[3-(2,3-dihydro-1H-tetrazol-5-yl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-5-ol
CID 166779795
1-fluoro-4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 166782349
(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 168754446
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
CID 168755079
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
(2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid
CID 168754669
1-(4-fluoro-3-methylphenyl)-3-[3-(hydroxymethyl)cyclobutyl]-2-propan-2-ylindol-5-ol
CID 156877324

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol?
The IUPAC name of (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol (CID 166782511) is (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol.
What is the SMILES notation for (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol?
The canonical SMILES for (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol is Cc1cc(-n2c(C(C)C)c([C@@H]3CCC(/C(O)=C\O)C3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol?
The InChIKey is DNNOPBLJRLIZJT-KUYWSPJOSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-14(2)26-25(17-5-4-16(9-17)24(32)13-31)20-11-22-18(12-28-29-22)10-23(20)30(26)19-6-7-21(27)15(3)8-19/h6-8,10-14,16-17,31-32H,4-5,9H2,1-3H3,(H,28,29)/b24-13+/t16?,17-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol?
(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol has a molecular weight of 433.53 g/mol, XLogP of 6.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol is sourced from PubChem (CID 166782511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).