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

C29H32N2O2 — CID 58533633

IUPAC4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1CCCC1=CCc2c(CCO)cccc21
InChIInChI=1S/C29H32N2O2/c1-19-18-23(31-27-14-16-30-29-26(27)12-13-28(29)33)10-8-20(19)4-2-5-21-9-11-25-22(15-17-32)6-3-7-24(21)25/h3,6-10,14,16,18,28,32-33H,2,4-5,11-13,15,17H2,1H3,(H,30,31)
InChIKeyWQZIXKAFVFEXKF-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.61
Rot. Bonds8

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

4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 58533633) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID58533633
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1CCCC1=CCc2c(CCO)cccc21
InChIInChI=1S/C29H32N2O2/c1-19-18-23(31-27-14-16-30-29-26(27)12-13-28(29)33)10-8-20(19)4-2-5-21-9-11-25-22(15-17-32)6-3-7-24(21)25/h3,6-10,14,16,18,28,32-33H,2,4-5,11-13,15,17H2,1H3,(H,30,31)
InChIKeyWQZIXKAFVFEXKF-UHFFFAOYSA-N
XLogP5.61
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 58533633) is 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is Cc1cc(Nc2ccnc3c2CCC3O)ccc1CCCC1=CCc2c(CCO)cccc21.
What is the InChIKey of 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is WQZIXKAFVFEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-19-18-23(31-27-14-16-30-29-26(27)12-13-28(29)33)10-8-20(19)4-2-5-21-9-11-25-22(15-17-32)6-3-7-24(21)25/h3,6-10,14,16,18,28,32-33H,2,4-5,11-13,15,17H2,1H3,(H,30,31).
What are the key properties of 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 440.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(2-hydroxyethyl)-3H-inden-1-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 58533633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).