4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C28H32N4O2 — CID 70865489

IUPAC4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(C(C)(C)O)cccc12
InChIInChI=1S/C28H32N4O2/c1-17-15-19(32-24-12-14-30-27-21(24)8-10-25(27)33)7-9-23(17)29-13-11-18-16-31-26-20(18)5-4-6-22(26)28(2,3)34/h4-7,9,12,14-16,25,29,31,33-34H,8,10-11,13H2,1-3H3,(H,30,32)
InChIKeyVWUFXHROMHQVDU-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.48
Rot. Bonds7

About 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 70865489) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID70865489
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(C(C)(C)O)cccc12
InChIInChI=1S/C28H32N4O2/c1-17-15-19(32-24-12-14-30-27-21(24)8-10-25(27)33)7-9-23(17)29-13-11-18-16-31-26-20(18)5-4-6-22(26)28(2,3)34/h4-7,9,12,14-16,25,29,31,33-34H,8,10-11,13H2,1-3H3,(H,30,32)
InChIKeyVWUFXHROMHQVDU-UHFFFAOYSA-N
XLogP5.48
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.48
H-Bond Donors ≤ 55
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-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 70865489) is 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is Cc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(C(C)(C)O)cccc12.
What is the InChIKey of 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is VWUFXHROMHQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-17-15-19(32-24-12-14-30-27-21(24)8-10-25(27)33)7-9-23(17)29-13-11-18-16-31-26-20(18)5-4-6-22(26)28(2,3)34/h4-7,9,12,14-16,25,29,31,33-34H,8,10-11,13H2,1-3H3,(H,30,32).
What are the key properties of 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 456.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[7-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 70865489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).