ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate

C30H30N4O2 — CID 160645057

IUPACethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1
InChIInChI=1S/C30H30N4O2/c1-2-36-30(35)34-15-13-33(14-16-34)20-21-3-5-22(6-4-21)25-18-27-26(8-10-29(27)32-19-25)23-7-9-28-24(17-23)11-12-31-28/h3-9,11-12,17-19,31H,2,10,13-16,20H2,1H3
InChIKeyRJRIXACFSOGMFX-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.49
Rot. Bonds5

About ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate

ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 160645057) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID160645057
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Nameethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1
InChIInChI=1S/C30H30N4O2/c1-2-36-30(35)34-15-13-33(14-16-34)20-21-3-5-22(6-4-21)25-18-27-26(8-10-29(27)32-19-25)23-7-9-28-24(17-23)11-12-31-28/h3-9,11-12,17-19,31H,2,10,13-16,20H2,1H3
InChIKeyRJRIXACFSOGMFX-UHFFFAOYSA-N
XLogP5.49
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 158741761
3-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridine
CID 149443901
bis(5-(1H-indol-5-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine);5-(3-methylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6-methyl-3-pyridinyl)-7H-cyclopenta[b]pyridine
CID 159865284
4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one
CID 91100403
5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine
CID 159636059
2-fluoro-5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]benzoic acid
CID 157278918
5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine
CID 164989840
1H-indol-5-yl-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]methanone
CID 53185116
5-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]-1H-pyrrolo[3,2-b]pyridine
CID 157484417
ethyl 4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
CID 91776475
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 137403911

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate (CID 160645057) is ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc5[nH]ccc5c3)=CC4)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RJRIXACFSOGMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-2-36-30(35)34-15-13-33(14-16-34)20-21-3-5-22(6-4-21)25-18-27-26(8-10-29(27)32-19-25)23-7-9-28-24(17-23)11-12-31-28/h3-9,11-12,17-19,31H,2,10,13-16,20H2,1H3.
What are the key properties of ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 160645057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).