ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

C28H29N5O3 — CID 118016596

IUPACethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C28H29N5O3/c1-2-36-26(35)21-18-30-27(31-19-21)32-28(22-8-4-3-5-9-22)12-14-33(15-13-28)25(34)16-20-17-29-24-11-7-6-10-23(20)24/h3-11,17-19,29H,2,12-16H2,1H3,(H,30,31,32)
InChIKeyMBIDLEBGTVAKME-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.31
Rot. Bonds7

About ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 118016596) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID118016596
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Nameethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C28H29N5O3/c1-2-36-26(35)21-18-30-27(31-19-21)32-28(22-8-4-3-5-9-22)12-14-33(15-13-28)25(34)16-20-17-29-24-11-7-6-10-23(20)24/h3-11,17-19,29H,2,12-16H2,1H3,(H,30,31,32)
InChIKeyMBIDLEBGTVAKME-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

Analyze ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 144829105
2-(1H-indol-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 110637911
1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810341
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 155991845
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
N-(2-benzamidoethyl)-4-[2-(1H-indol-3-yl)acetyl]piperazine-1-carboxamide
CID 55923111
N-hydroxy-2-[[1-(methylcarbamoyl)-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 118005584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 118016596) is ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccccc3)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is MBIDLEBGTVAKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-2-36-26(35)21-18-30-27(31-19-21)32-28(22-8-4-3-5-9-22)12-14-33(15-13-28)25(34)16-20-17-29-24-11-7-6-10-23(20)24/h3-11,17-19,29H,2,12-16H2,1H3,(H,30,31,32).
What are the key properties of ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-[2-(1H-indol-3-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-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 118016596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).