1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid

C113H128N14O13 — CID 157175953

About 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid

1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid (PubChem CID 157175953) has the molecular formula C113H128N14O13 and a molecular weight of 1890.35 g/mol. Its IUPAC name is 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid
• PubChem CID: 157175953
• Molecular Formula: C113H128N14O13
• Molecular Weight: 1890.35 g/mol
• Exact Mass: 1888.98
• IUPAC Name: 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid
• SMILES: CC(C)c1cc(OCCN2CCCCC2)cc2cc(C(=O)O)n(C)c12.CC(C)c1cn(CC(=O)N(C)C)c2ccc(-c3ncn(C)n3)cc12.CC(C)c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12.COCCn1cc(C(C)C)c2cc(C(=O)O)ccc21.Cc1cc(C(C)C)c2c(c1)cc(C(=O)O)n2Cc1cc(C#N)ccn1.Cc1cc(C(C)C)c2c(c1)cc(C(=O)O)n2Cc1cccc(C#N)c1
• InChI: InChI=1S/C21H20N2O2.C20H19N3O2.C20H28N2O3.C19H19NO2.C18H23N5O.C15H19NO3/c1-13(2)18-8-14(3)7-17-10-19(21(24)25)23(20(17)18)12-16-6-4-5-15(9-16)11-22;1-12(2)17-7-13(3)6-15-9-18(20(24)25)23(19(15)17)11-16-8-14(10-21)4-5-22-16;1-14(2)17-13-16(25-10-9-22-7-5-4-6-8-22)11-15-12-18(20(23)24)21(3)19(15)17;1-13(2)17-12-20(11-14-6-4-3-5-7-14)18-9-8-15(19(21)22)10-16(17)18;1-12(2)15-9-23(10-17(24)21(3)4)16-7-6-13(8-14(15)16)18-19-11-22(5)20-18;1-10(2)13-9-16(6-7-19-3)14-5-4-11(15(17)18)8-12(13)14/h4-10,13H,12H2,1-3H3,(H,24,25);4-9,12H,11H2,1-3H3,(H,24,25);11-14H,4-10H2,1-3H3,(H,23,24);3-10,12-13H,11H2,1-2H3,(H,21,22);6-9,11-12H,10H2,1-5H3;4-5,8-10H,6-7H2,1-3H3,(H,17,18)
• InChIKey: ANZUTBMNWPDUIJ-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 349.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1890.35
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid?

The IUPAC name of 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid (CID 157175953) is 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid.

What is the SMILES notation for 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid?

The canonical SMILES for 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid is CC(C)c1cc(OCCN2CCCCC2)cc2cc(C(=O)O)n(C)c12.CC(C)c1cn(CC(=O)N(C)C)c2ccc(-c3ncn(C)n3)cc12.CC(C)c1cn(Cc2ccccc2)c2ccc(C(=O)O)cc12.COCCn1cc(C(C)C)c2cc(C(=O)O)ccc21.Cc1cc(C(C)C)c2c(c1)cc(C(=O)O)n2Cc1cc(C#N)ccn1.Cc1cc(C(C)C)c2c(c1)cc(C(=O)O)n2Cc1cccc(C#N)c1.

What is the InChIKey of 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid?

The InChIKey is ANZUTBMNWPDUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.C20H19N3O2.C20H28N2O3.C19H19NO2.C18H23N5O.C15H19NO3/c1-13(2)18-8-14(3)7-17-10-19(21(24)25)23(20(17)18)12-16-6-4-5-15(9-16)11-22;1-12(2)17-7-13(3)6-15-9-18(20(24)25)23(19(15)17)11-16-8-14(10-21)4-5-22-16;1-14(2)17-13-16(25-10-9-22-7-5-4-6-8-22)11-15-12-18(20(23)24)21(3)19(15)17;1-13(2)17-12-20(11-14-6-4-3-5-7-14)18-9-8-15(19(21)22)10-16(17)18;1-12(2)15-9-23(10-17(24)21(3)4)16-7-6-13(8-14(15)16)18-19-11-22(5)20-18;1-10(2)13-9-16(6-7-19-3)14-5-4-11(15(17)18)8-12(13)14/h4-10,13H,12H2,1-3H3,(H,24,25);4-9,12H,11H2,1-3H3,(H,24,25);11-14H,4-10H2,1-3H3,(H,23,24);3-10,12-13H,11H2,1-2H3,(H,21,22);6-9,11-12H,10H2,1-5H3;4-5,8-10H,6-7H2,1-3H3,(H,17,18).

What are the key properties of 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid?

1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid has a molecular weight of 1890.35 g/mol, XLogP of 22.91, 27 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-propan-2-ylindole-5-carboxylic acid;1-[(3-cyanophenyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;1-[(4-cyano-2-pyridinyl)methyl]-5-methyl-7-propan-2-ylindole-2-carboxylic acid;N,N-dimethyl-2-[5-(1-methyl-1,2,4-triazol-3-yl)-3-propan-2-ylindol-1-yl]acetamide;1-(2-methoxyethyl)-3-propan-2-ylindole-5-carboxylic acid;1-methyl-5-(2-piperidin-1-ylethoxy)-7-propan-2-ylindole-2-carboxylic acid is sourced from PubChem (CID 157175953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).