2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid

C45H59N5O7 — CID 121376340

IUPAC2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid
SMILESCc1c(-c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n2)[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C45H59N5O7/c1-27-29-13-12-14-31(37(51)52)35(29)48-34(27)33-16-15-30(36(47-33)38(53)56-40(3,4)5)32-19-46-50(28(32)2)26-44-21-42(9)20-43(10,22-44)24-45(23-42,25-44)55-18-17-49(11)39(54)57-41(6,7)8/h12-16,19,48H,17-18,20-26H2,1-11H3,(H,51,52)
InChIKeyKNROBSHOEAFAJE-UHFFFAOYSA-N
MW782.00 g/mol
LogP9.37
Rot. Bonds10

About 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid

2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid (PubChem CID 121376340) has the molecular formula C45H59N5O7 and a molecular weight of 782.00 g/mol. Its IUPAC name is 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid
PubChem CID121376340
Molecular FormulaC45H59N5O7
Molecular Weight782.00 g/mol
Exact Mass781.44
IUPAC Name2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid
SMILESCc1c(-c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n2)[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C45H59N5O7/c1-27-29-13-12-14-31(37(51)52)35(29)48-34(27)33-16-15-30(36(47-33)38(53)56-40(3,4)5)32-19-46-50(28(32)2)26-44-21-42(9)20-43(10,22-44)24-45(23-42,25-44)55-18-17-49(11)39(54)57-41(6,7)8/h12-16,19,48H,17-18,20-26H2,1-11H3,(H,51,52)
InChIKeyKNROBSHOEAFAJE-UHFFFAOYSA-N
XLogP9.37
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.00
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid?
The IUPAC name of 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid (CID 121376340) is 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid.
What is the SMILES notation for 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid?
The canonical SMILES for 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid is Cc1c(-c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C(=O)OC(C)(C)C)(C6)C5)c3C)c(C(=O)OC(C)(C)C)n2)[nH]c2c(C(=O)O)cccc12.
What is the InChIKey of 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid?
The InChIKey is KNROBSHOEAFAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N5O7/c1-27-29-13-12-14-31(37(51)52)35(29)48-34(27)33-16-15-30(36(47-33)38(53)56-40(3,4)5)32-19-46-50(28(32)2)26-44-21-42(9)20-43(10,22-44)24-45(23-42,25-44)55-18-17-49(11)39(54)57-41(6,7)8/h12-16,19,48H,17-18,20-26H2,1-11H3,(H,51,52).
What are the key properties of 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid?
2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid has a molecular weight of 782.00 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-3-methyl-1H-indole-7-carboxylic acid is sourced from PubChem (CID 121376340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).