benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C25H30N2O4 — CID 134869774

IUPACbenzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2[nH]cc(CCC(=O)OC)c2C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C25H30N2O4/c1-5-20-17(3)24(25(29)31-15-18-9-7-6-8-10-18)27-22(20)13-21-16(2)19(14-26-21)11-12-23(28)30-4/h6-10,14,26-27H,5,11-13,15H2,1-4H3
InChIKeyHSDOPRHRLBDPCT-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.58
Rot. Bonds9

About benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 134869774) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID134869774
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namebenzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2[nH]cc(CCC(=O)OC)c2C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C25H30N2O4/c1-5-20-17(3)24(25(29)31-15-18-9-7-6-8-10-18)27-22(20)13-21-16(2)19(14-26-21)11-12-23(28)30-4/h6-10,14,26-27H,5,11-13,15H2,1-4H3
InChIKeyHSDOPRHRLBDPCT-UHFFFAOYSA-N
XLogP4.58
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Nbbcc
CID 128618
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
CID 146020611
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2526776
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294
2-(dimethylamino)ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957536
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781

Frequently Asked Questions

What is the IUPAC name of benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 134869774) is benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(Cc2[nH]cc(CCC(=O)OC)c2C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is HSDOPRHRLBDPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-20-17(3)24(25(29)31-15-18-9-7-6-8-10-18)27-22(20)13-21-16(2)19(14-26-21)11-12-23(28)30-4/h6-10,14,26-27H,5,11-13,15H2,1-4H3.
What are the key properties of benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 134869774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).