ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

C26H33N5O2 — CID 59556295

IUPACethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN3CCC(c4cn(C)c5ccccc45)C3)CC2)nc1
InChIInChI=1S/C26H33N5O2/c1-3-33-25(32)21-14-27-26(28-15-21)31-12-8-19(9-13-31)16-30-11-10-20(17-30)23-18-29(2)24-7-5-4-6-22(23)24/h4-7,14-15,18-20H,3,8-13,16-17H2,1-2H3
InChIKeyWCDCBMBQFZIADH-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 59556295) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID59556295
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Nameethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN3CCC(c4cn(C)c5ccccc45)C3)CC2)nc1
InChIInChI=1S/C26H33N5O2/c1-3-33-25(32)21-14-27-26(28-15-21)31-12-8-19(9-13-31)16-30-11-10-20(17-30)23-18-29(2)24-7-5-4-6-22(23)24/h4-7,14-15,18-20H,3,8-13,16-17H2,1-2H3
InChIKeyWCDCBMBQFZIADH-UHFFFAOYSA-N
XLogP3.85
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 59556295) is ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(CN3CCC(c4cn(C)c5ccccc45)C3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is WCDCBMBQFZIADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-3-33-25(32)21-14-27-26(28-15-21)31-12-8-19(9-13-31)16-30-11-10-20(17-30)23-18-29(2)24-7-5-4-6-22(23)24/h4-7,14-15,18-20H,3,8-13,16-17H2,1-2H3.
What are the key properties of ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 59556295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).