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

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

4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 143779094) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name	4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID	143779094
Molecular Formula	C28H31FN4O2
Molecular Weight	474.58 g/mol
Exact Mass	474.24
IUPAC Name	4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILES	COc1c(Nc2ccnc3c2CCC3O)ccc(NCCc2c[nH]c3c(C(C)C)cccc23)c1F
InChI	InChI=1S/C28H31FN4O2/c1-16(2)18-5-4-6-19-17(15-32-26(18)19)11-13-30-22-8-9-23(28(35-3)25(22)29)33-21-12-14-31-27-20(21)7-10-24(27)34/h4-6,8-9,12,14-16,24,30,32,34H,7,10-11,13H2,1-3H3,(H,31,33)
InChIKey	JGGRYFVYURFHBU-UHFFFAOYSA-N
XLogP	6.21
TPSA	82.20 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-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-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 143779094) is 4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is COc1c(Nc2ccnc3c2CCC3O)ccc(NCCc2c[nH]c3c(C(C)C)cccc23)c1F.

What is the InChIKey of 4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

The InChIKey is JGGRYFVYURFHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-16(2)18-5-4-6-19-17(15-32-26(18)19)11-13-30-22-8-9-23(28(35-3)25(22)29)33-21-12-14-31-27-20(21)7-10-24(27)34/h4-6,8-9,12,14-16,24,30,32,34H,7,10-11,13H2,1-3H3,(H,31,33).

What are the key properties of 4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?

4-[3-fluoro-2-methoxy-4-[2-(7-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 474.58 g/mol, XLogP of 6.21, 8 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-propan-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 143779094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).