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)C1=CN=C(N=C1)NC2(CCN(CC2)C(=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5
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
MW483.60 g/mol
LogP3.80
Rot. Bonds8

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 483.60 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 Weight483.60 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)C1=CN=C(N=C1)NC2(CCN(CC2)C(=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5
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
XLogP3.80
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity741

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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CID 134451950
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CID 56970421
1-((1H-indol-4-yl)methyl)-9-(4,6-dimethylpyrimidin-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
CID 56970626
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
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Jak3-IN-6
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2-(2-aminopyrimidin-4-yl)-7-[2-(benzyloxy)ethyl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
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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)C1=CN=C(N=C1)NC2(CCN(CC2)C(=O)CC3=CNC4=CC=CC=C43)C5=CC=CC=C5.
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 483.60 g/mol, XLogP of 3.80, 8 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).