ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

C24H29N5O4 — CID 665336

IUPACethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H29N5O4/c1-3-32-17-8-9-19-18(15-17)22(23(26-19)24(31)33-4-2)27-21(30)16-28-11-13-29(14-12-28)20-7-5-6-10-25-20/h5-10,15,26H,3-4,11-14,16H2,1-2H3,(H,27,30)
InChIKeyPTNFULRWIAXSHX-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.90
Rot. Bonds8

About ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 665336) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID665336
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nameethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H29N5O4/c1-3-32-17-8-9-19-18(15-17)22(23(26-19)24(31)33-4-2)27-21(30)16-28-11-13-29(14-12-28)20-7-5-6-10-25-20/h5-10,15,26H,3-4,11-14,16H2,1-2H3,(H,27,30)
InChIKeyPTNFULRWIAXSHX-UHFFFAOYSA-N
XLogP2.90
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 665336) is ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1.
What is the InChIKey of ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is PTNFULRWIAXSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-3-32-17-8-9-19-18(15-17)22(23(26-19)24(31)33-4-2)27-21(30)16-28-11-13-29(14-12-28)20-7-5-6-10-25-20/h5-10,15,26H,3-4,11-14,16H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-3-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 665336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).