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

C28H31N3O2 — CID 58533575

IUPAC4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1CCCc1c[nH]c2c(CCO)cccc12
InChIInChI=1S/C28H31N3O2/c1-18-16-22(31-25-12-14-29-28-24(25)10-11-26(28)33)9-8-19(18)4-2-6-21-17-30-27-20(13-15-32)5-3-7-23(21)27/h3,5,7-9,12,14,16-17,26,30,32-33H,2,4,6,10-11,13,15H2,1H3,(H,29,31)
InChIKeyXSEZJUCDVJUGDL-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.30
Rot. Bonds8

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

4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 58533575) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID58533575
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cc(Nc2ccnc3c2CCC3O)ccc1CCCc1c[nH]c2c(CCO)cccc12
InChIInChI=1S/C28H31N3O2/c1-18-16-22(31-25-12-14-29-28-24(25)10-11-26(28)33)9-8-19(18)4-2-6-21-17-30-27-20(13-15-32)5-3-7-23(21)27/h3,5,7-9,12,14,16-17,26,30,32-33H,2,4,6,10-11,13,15H2,1H3,(H,29,31)
InChIKeyXSEZJUCDVJUGDL-UHFFFAOYSA-N
XLogP5.30
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

[6-(benzylamino)-9H-pyrido[3,4-b]indol-3-yl]methanol
CID 5387929
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,5,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53322300
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
CID 4035295
(3R,4S)-6-(1H-indol-7-yl)-5-[(E)-methoxyiminomethyl]-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53326228
(3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53326229
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53323656
US10660877, Example 19
CID 134329650
US10660877, Example 22
CID 134329793
6H-Pyrido(4,3-b)carbazole, 5-(hydroxymethyl)-11-methyl-
CID 355814
1-(1H-indol-3-yl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 659239
[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methanol
CID 10014625
1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]ethanol
CID 10060979

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 58533575) is 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is Cc1cc(Nc2ccnc3c2CCC3O)ccc1CCCc1c[nH]c2c(CCO)cccc12.
What is the InChIKey of 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is XSEZJUCDVJUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-18-16-22(31-25-12-14-29-28-24(25)10-11-26(28)33)9-8-19(18)4-2-6-21-17-30-27-20(13-15-32)5-3-7-23(21)27/h3,5,7-9,12,14,16-17,26,30,32-33H,2,4,6,10-11,13,15H2,1H3,(H,29,31).
What are the key properties of 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 441.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[7-(2-hydroxyethyl)-1H-indol-3-yl]propyl]-3-methylanilino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 58533575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).