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

C25H24N2O6 — CID 4919308

IUPAC2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)c(C)o2)cc1OC
InChIInChI=1S/C25H24N2O6/c1-14-18(13-22(33-14)16-8-9-21(31-2)23(11-16)32-3)24(28)27-20(25(29)30)12-17-10-15-6-4-5-7-19(15)26-17/h4-11,13,20,26H,12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMUVTYIIZUPMMIS-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.18
Rot. Bonds8

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

2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 4919308) 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-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID4919308
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NC(Cc3cc4ccccc4[nH]3)C(=O)O)c(C)o2)cc1OC
InChIInChI=1S/C25H24N2O6/c1-14-18(13-22(33-14)16-8-9-21(31-2)23(11-16)32-3)24(28)27-20(25(29)30)12-17-10-15-6-4-5-7-19(15)26-17/h4-11,13,20,26H,12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMUVTYIIZUPMMIS-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-2-yl)propanoic acid?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 4919308) is 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid is COc1ccc(-c2cc(C(=O)NC(Cc3cc4ccccc4[nH]3)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-2-yl)propanoic acid?
The InChIKey is MUVTYIIZUPMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14-18(13-22(33-14)16-8-9-21(31-2)23(11-16)32-3)24(28)27-20(25(29)30)12-17-10-15-6-4-5-7-19(15)26-17/h4-11,13,20,26H,12H2,1-3H3,(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-2-yl)propanoic acid?
2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-(1H-indol-2-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-2-yl)propanoic acid is sourced from PubChem (CID 4919308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).