2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid

C26H27NO7 — CID 19870632

IUPAC2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
SMILESCCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C3OC(=O)CC3C(=O)O)ccc21
InChIInChI=1S/C26H27NO7/c1-4-9-27-14-18(10-15-5-6-17(26(31)33-3)12-22(15)32-2)19-11-16(7-8-21(19)27)24-20(25(29)30)13-23(28)34-24/h5-8,11-12,14,20,24H,4,9-10,13H2,1-3H3,(H,29,30)
InChIKeyNKXJMPLJHJTOJI-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.13
Rot. Bonds8

About 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid

2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid (PubChem CID 19870632) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
PubChem CID19870632
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid
SMILESCCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C3OC(=O)CC3C(=O)O)ccc21
InChIInChI=1S/C26H27NO7/c1-4-9-27-14-18(10-15-5-6-17(26(31)33-3)12-22(15)32-2)19-11-16(7-8-21(19)27)24-20(25(29)30)13-23(28)34-24/h5-8,11-12,14,20,24H,4,9-10,13H2,1-3H3,(H,29,30)
InChIKeyNKXJMPLJHJTOJI-UHFFFAOYSA-N
XLogP4.13
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid with MolForge

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Related Compounds

2-[hydroxy-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]methyl]butanoic acid
CID 19870602
methyl 3-methoxy-4-[[5-(2-methylpropylcarbamoyl)-1-propylindol-3-yl]methyl]benzoate
CID 10071716
methyl 4-[[5-[hydroxy-(1-methyl-2-oxopyrrolidin-3-yl)methyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 57102493
methyl 3-methoxy-4-[[5-[4-oxo-4-(propylamino)butyl]-1-propylindol-3-yl]methyl]benzoate
CID 14882666
methyl 4-[[5-[4-(dimethylamino)-4-oxobut-1-enyl]-1-propylindol-3-yl]methyl]-3-methoxybenzoate
CID 67834722
methyl 4-[[5-amino-1-(cyclopropylmethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365878
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
3-methoxy-4-[[5-[(2S)-2-methyl-3-oxo-3-(propylamino)propyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67835013
3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid
CID 67869249
methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-(2-methoxyethyl)indol-3-yl]methyl]-3-methoxybenzoate
CID 23365888
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
methyl 3-methoxy-4-[[1-methyl-5-(2-methyloctylcarbamoyl)indol-3-yl]methyl]benzoate
CID 10412800

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid?
The IUPAC name of 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid (CID 19870632) is 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid is CCCn1cc(Cc2ccc(C(=O)OC)cc2OC)c2cc(C3OC(=O)CC3C(=O)O)ccc21.
What is the InChIKey of 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid?
The InChIKey is NKXJMPLJHJTOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-4-9-27-14-18(10-15-5-6-17(26(31)33-3)12-22(15)32-2)19-11-16(7-8-21(19)27)24-20(25(29)30)13-23(28)34-24/h5-8,11-12,14,20,24H,4,9-10,13H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid?
2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1-propylindol-5-yl]-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 19870632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).