2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H24N2O6 — CID 3157221

IUPAC2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2)cc1OC
InChIInChI=1S/C25H24N2O6/c1-14-18(12-22(33-14)15-8-9-21(31-2)23(11-15)32-3)24(28)27-20(25(29)30)10-16-13-26-19-7-5-4-6-17(16)19/h4-9,11-13,20,26H,10H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyFFRBGQHKTDLIBA-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.18
Rot. Bonds8

About 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3157221) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3157221
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2)cc1OC
InChIInChI=1S/C25H24N2O6/c1-14-18(12-22(33-14)15-8-9-21(31-2)23(11-15)32-3)24(28)27-20(25(29)30)10-16-13-26-19-7-5-4-6-17(16)19/h4-9,11-13,20,26H,10H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyFFRBGQHKTDLIBA-UHFFFAOYSA-N
XLogP4.18
TPSA113.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 3157221) is 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is COc1ccc(-c2cc(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FFRBGQHKTDLIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14-18(12-22(33-14)15-8-9-21(31-2)23(11-15)32-3)24(28)27-20(25(29)30)10-16-13-26-19-7-5-4-6-17(16)19/h4-9,11-13,20,26H,10H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 448.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3157221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).