ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate

C29H31N5O3 — CID 121403597

IUPACethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C29H31N5O3/c1-3-37-28(36)21-18-30-29(31-19-21)34(22-9-5-4-6-10-22)23-13-15-33(16-14-23)27(35)17-25-20(2)32-26-12-8-7-11-24(25)26/h4-12,18-19,23,32H,3,13-17H2,1-2H3
InChIKeyMBXCXRLAVYSJRI-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.81
Rot. Bonds7

About ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate

ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate (PubChem CID 121403597) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate
PubChem CID121403597
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Nameethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C29H31N5O3/c1-3-37-28(36)21-18-30-29(31-19-21)34(22-9-5-4-6-10-22)23-13-15-33(16-14-23)27(35)17-25-20(2)32-26-12-8-7-11-24(25)26/h4-12,18-19,23,32H,3,13-17H2,1-2H3
InChIKeyMBXCXRLAVYSJRI-UHFFFAOYSA-N
XLogP4.81
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate (CID 121403597) is ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
The InChIKey is MBXCXRLAVYSJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-3-37-28(36)21-18-30-29(31-19-21)34(22-9-5-4-6-10-22)23-13-15-33(16-14-23)27(35)17-25-20(2)32-26-12-8-7-11-24(25)26/h4-12,18-19,23,32H,3,13-17H2,1-2H3.
What are the key properties of ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate?
ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylate is sourced from PubChem (CID 121403597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).