ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

C28H29N5O3 — CID 118016655

IUPACethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Cc3cc4ccccc4[nH]3)CC2)nc1
InChIInChI=1S/C28H29N5O3/c1-2-36-26(35)21-18-29-27(30-19-21)32-28(22-9-4-3-5-10-22)12-14-33(15-13-28)25(34)17-23-16-20-8-6-7-11-24(20)31-23/h3-11,16,18-19,31H,2,12-15,17H2,1H3,(H,29,30,32)
InChIKeyALTDEDSSCJXCPN-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.31
Rot. Bonds7

About ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 118016655) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID118016655
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Nameethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Cc3cc4ccccc4[nH]3)CC2)nc1
InChIInChI=1S/C28H29N5O3/c1-2-36-26(35)21-18-29-27(30-19-21)32-28(22-9-4-3-5-10-22)12-14-33(15-13-28)25(34)17-23-16-20-8-6-7-11-24(20)31-23/h3-11,16,18-19,31H,2,12-15,17H2,1H3,(H,29,30,32)
InChIKeyALTDEDSSCJXCPN-UHFFFAOYSA-N
XLogP4.31
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 118016655) is ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Cc3cc4ccccc4[nH]3)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is ALTDEDSSCJXCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-2-36-26(35)21-18-29-27(30-19-21)32-28(22-9-4-3-5-10-22)12-14-33(15-13-28)25(34)17-23-16-20-8-6-7-11-24(20)31-23/h3-11,16,18-19,31H,2,12-15,17H2,1H3,(H,29,30,32).
What are the key properties of ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(1H-indol-2-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).