ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate

C29H38N2O4 — CID 23404533

IUPACethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccccc2)c2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC
InChIInChI=1S/C29H38N2O4/c1-7-19-21(9-3)26(28(32)34-11-5)30-24(19)23(18-16-14-13-15-17-18)25-20(8-2)22(10-4)27(31-25)29(33)35-12-6/h13-17,23,30-31H,7-12H2,1-6H3
InChIKeyXUWUNEPHGNVSBN-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.13
Rot. Bonds11

About ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate

ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate (PubChem CID 23404533) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
PubChem CID23404533
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Nameethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccccc2)c2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC
InChIInChI=1S/C29H38N2O4/c1-7-19-21(9-3)26(28(32)34-11-5)30-24(19)23(18-16-14-13-15-17-18)25-20(8-2)22(10-4)27(31-25)29(33)35-12-6/h13-17,23,30-31H,7-12H2,1-6H3
InChIKeyXUWUNEPHGNVSBN-UHFFFAOYSA-N
XLogP6.13
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)-(4-formylphenyl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11049076
benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10579783
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]-phenylmethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10556810
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
ethyl 5-[6-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-2-pyridinyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101411468
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
4-ethyl-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,5-dimethyl-1H-pyrrole
CID 101376426
ethyl 5-[2-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)ethynyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 139189234
ethyl 5-[5-[3,4-diethyl-5-(3,4,5-triethyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 23591114
benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)-(4-methoxycarbonylphenyl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 15229651

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate (CID 23404533) is ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(c2ccccc2)c2[nH]c(C(=O)OCC)c(CC)c2CC)c(CC)c1CC.
What is the InChIKey of ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
The InChIKey is XUWUNEPHGNVSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-7-19-21(9-3)26(28(32)34-11-5)30-24(19)23(18-16-14-13-15-17-18)25-20(8-2)22(10-4)27(31-25)29(33)35-12-6/h13-17,23,30-31H,7-12H2,1-6H3.
What are the key properties of ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate?
ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,4-diethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 23404533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).