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

C27H30N4O2 — CID 70865671

IUPAC4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(C(C)O)cccc12
InChIInChI=1S/C27H30N4O2/c1-16-14-19(31-24-11-13-29-27-22(24)7-9-25(27)33)6-8-23(16)28-12-10-18-15-30-26-20(17(2)32)4-3-5-21(18)26/h3-6,8,11,13-15,17,25,28,30,32-33H,7,9-10,12H2,1-2H3,(H,29,31)
InChIKeyRIVBVINGLAYBFM-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.30
Rot. Bonds7

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

4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 70865671) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID70865671
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(C(C)O)cccc12
InChIInChI=1S/C27H30N4O2/c1-16-14-19(31-24-11-13-29-27-22(24)7-9-25(27)33)6-8-23(16)28-12-10-18-15-30-26-20(17(2)32)4-3-5-21(18)26/h3-6,8,11,13-15,17,25,28,30,32-33H,7,9-10,12H2,1-2H3,(H,29,31)
InChIKeyRIVBVINGLAYBFM-UHFFFAOYSA-N
XLogP5.30
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.30
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-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 70865671) is 4-[4-[2-[7-(1-hydroxyethyl)-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-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is Cc1cc(Nc2ccnc3c2CCC3O)ccc1NCCc1c[nH]c2c(C(C)O)cccc12.
What is the InChIKey of 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is RIVBVINGLAYBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-16-14-19(31-24-11-13-29-27-22(24)7-9-25(27)33)6-8-23(16)28-12-10-18-15-30-26-20(17(2)32)4-3-5-21(18)26/h3-6,8,11,13-15,17,25,28,30,32-33H,7,9-10,12H2,1-2H3,(H,29,31).
What are the key properties of 4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[4-[2-[7-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 442.56 g/mol, XLogP of 5.30, 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-(1-hydroxyethyl)-1H-indol-3-yl]ethylamino]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 70865671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).