ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate

C24H22N4O3 — CID 45377565

IUPACethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)C1=CC2=C(N1)C=CC(=C2)C3=CC(=NC=C3C)C(=O)NCC4=CC=NC=C4
InChIInChI=1S/C24H22N4O3/c1-3-31-24(30)22-11-18-10-17(4-5-20(18)28-22)19-12-21(26-13-15(19)2)23(29)27-14-16-6-8-25-9-7-16/h4-13,28H,3,14H2,1-2H3,(H,27,29)
InChIKeyDMKUTALHEIQGEX-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.60
Rot. Bonds7

About ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate

ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate (PubChem CID 45377565) has the molecular formula C24H22N4O3 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
PubChem CID45377565
Molecular FormulaC24H22N4O3
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Nameethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)C1=CC2=C(N1)C=CC(=C2)C3=CC(=NC=C3C)C(=O)NCC4=CC=NC=C4
InChIInChI=1S/C24H22N4O3/c1-3-31-24(30)22-11-18-10-17(4-5-20(18)28-22)19-12-21(26-13-15(19)2)23(29)27-14-16-6-8-25-9-7-16/h4-13,28H,3,14H2,1-2H3,(H,27,29)
InChIKeyDMKUTALHEIQGEX-UHFFFAOYSA-N
XLogP3.60
TPSA97.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity624

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate (CID 45377565) is ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate is CCOC(=O)C1=CC2=C(N1)C=CC(=C2)C3=CC(=NC=C3C)C(=O)NCC4=CC=NC=C4.
What is the InChIKey of ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate?
The InChIKey is DMKUTALHEIQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-3-31-24(30)22-11-18-10-17(4-5-20(18)28-22)19-12-21(26-13-15(19)2)23(29)27-14-16-6-8-25-9-7-16/h4-13,28H,3,14H2,1-2H3,(H,27,29).
What are the key properties of ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate?
ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate is sourced from PubChem (CID 45377565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).