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

C28H29FN4O2 — CID 59493273

IUPAC4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESC=C(C)c1cccc2c(CCNc3ccc(Nc4ccnc5c4CCC5O)c(OC)c3F)c[nH]c12
InChIInChI=1S/C28H29FN4O2/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/h4-6,8-9,12,14-15,24,30,32,34H,1,7,10-11,13H2,2-3H3,(H,31,33)
InChIKeySDGNLJQANKDFMF-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.12
Rot. Bonds8

About 4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-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-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 59493273) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-2-yl-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-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID59493273
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESC=C(C)c1cccc2c(CCNc3ccc(Nc4ccnc5c4CCC5O)c(OC)c3F)c[nH]c12
InChIInChI=1S/C28H29FN4O2/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/h4-6,8-9,12,14-15,24,30,32,34H,1,7,10-11,13H2,2-3H3,(H,31,33)
InChIKeySDGNLJQANKDFMF-UHFFFAOYSA-N
XLogP6.12
TPSA82.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.12
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-prop-1-en-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-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 59493273) is 4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-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-prop-1-en-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-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is C=C(C)c1cccc2c(CCNc3ccc(Nc4ccnc5c4CCC5O)c(OC)c3F)c[nH]c12.
What is the InChIKey of 4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is SDGNLJQANKDFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/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/h4-6,8-9,12,14-15,24,30,32,34H,1,7,10-11,13H2,2-3H3,(H,31,33).
What are the key properties of 4-[3-fluoro-2-methoxy-4-[2-(7-prop-1-en-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-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 472.56 g/mol, XLogP of 6.12, 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-prop-1-en-2-yl-1H-indol-3-yl)ethylamino]anilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 59493273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).