4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C26H27FN4O2 — CID 25230877

IUPAC4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCOc1c(Nc2ccnc3c2CCC3O)ccc(NCCc2c[nH]c3c(C)cccc23)c1F
InChIInChI=1S/C26H27FN4O2/c1-15-4-3-5-17-16(14-30-24(15)17)10-12-28-20-7-8-21(26(33-2)23(20)27)31-19-11-13-29-25-18(19)6-9-22(25)32/h3-5,7-8,11,13-14,22,28,30,32H,6,9-10,12H2,1-2H3,(H,29,31)
InChIKeyYGVCMLJCNDIROP-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.40
Rot. Bonds7

About 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 25230877) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID25230877
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCOc1c(Nc2ccnc3c2CCC3O)ccc(NCCc2c[nH]c3c(C)cccc23)c1F
InChIInChI=1S/C26H27FN4O2/c1-15-4-3-5-17-16(14-30-24(15)17)10-12-28-20-7-8-21(26(33-2)23(20)27)31-19-11-13-29-25-18(19)6-9-22(25)32/h3-5,7-8,11,13-14,22,28,30,32H,6,9-10,12H2,1-2H3,(H,29,31)
InChIKeyYGVCMLJCNDIROP-UHFFFAOYSA-N
XLogP5.40
TPSA82.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 25230877) is 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is COc1c(Nc2ccnc3c2CCC3O)ccc(NCCc2c[nH]c3c(C)cccc23)c1F.
What is the InChIKey of 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is YGVCMLJCNDIROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15-4-3-5-17-16(14-30-24(15)17)10-12-28-20-7-8-21(26(33-2)23(20)27)31-19-11-13-29-25-18(19)6-9-22(25)32/h3-5,7-8,11,13-14,22,28,30,32H,6,9-10,12H2,1-2H3,(H,29,31).
What are the key properties of 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 446.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-methoxy-4-[2-(7-methyl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 25230877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).