ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C20H22ClN5O2 — CID 11655237

IUPACethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C20H22ClN5O2/c1-2-28-20(27)26-9-7-13(8-10-26)24-19-23-12-16(21)18(25-19)15-11-22-17-6-4-3-5-14(15)17/h3-6,11-13,22H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyVFDMQZQCLWTEJN-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.31
Rot. Bonds4

About ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 11655237) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID11655237
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Nameethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C20H22ClN5O2/c1-2-28-20(27)26-9-7-13(8-10-26)24-19-23-12-16(21)18(25-19)15-11-22-17-6-4-3-5-14(15)17/h3-6,11-13,22H,2,7-10H2,1H3,(H,23,24,25)
InChIKeyVFDMQZQCLWTEJN-UHFFFAOYSA-N
XLogP4.31
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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5-ethyl-4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
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1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
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CID 2030568
1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 11655237) is ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1.
What is the InChIKey of ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is VFDMQZQCLWTEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-2-28-20(27)26-9-7-13(8-10-26)24-19-23-12-16(21)18(25-19)15-11-22-17-6-4-3-5-14(15)17/h3-6,11-13,22H,2,7-10H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 11655237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).