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]-1H-indole-7-carboxylic acid

C44H57N5O7 — CID 121376359

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]-1H-indole-7-carboxylic acid
SMILESCc1c(-c2ccc(-c3cc4cccc(C(=O)O)c4[nH]3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C44H57N5O7/c1-27-31(29-14-15-32(46-35(29)37(52)55-39(2,3)4)33-18-28-12-11-13-30(36(50)51)34(28)47-33)19-45-49(27)26-43-21-41(8)20-42(9,22-43)24-44(23-41,25-43)54-17-16-48(10)38(53)56-40(5,6)7/h11-15,18-19,47H,16-17,20-26H2,1-10H3,(H,50,51)
InChIKeyOJHKKLOTHDHCNL-UHFFFAOYSA-N
MW767.97 g/mol
LogP9.06
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]-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]-1H-indole-7-carboxylic acid (PubChem CID 121376359) has the molecular formula C44H57N5O7 and a molecular weight of 767.97 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]-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]-1H-indole-7-carboxylic acid
PubChem CID121376359
Molecular FormulaC44H57N5O7
Molecular Weight767.97 g/mol
Exact Mass767.43
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]-1H-indole-7-carboxylic acid
SMILESCc1c(-c2ccc(-c3cc4cccc(C(=O)O)c4[nH]3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C44H57N5O7/c1-27-31(29-14-15-32(46-35(29)37(52)55-39(2,3)4)33-18-28-12-11-13-30(36(50)51)34(28)47-33)19-45-49(27)26-43-21-41(8)20-42(9,22-43)24-44(23-41,25-43)54-17-16-48(10)38(53)56-40(5,6)7/h11-15,18-19,47H,16-17,20-26H2,1-10H3,(H,50,51)
InChIKeyOJHKKLOTHDHCNL-UHFFFAOYSA-N
XLogP9.06
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-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]-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]-1H-indole-7-carboxylic acid (CID 121376359) 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]-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]-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]-1H-indole-7-carboxylic acid is Cc1c(-c2ccc(-c3cc4cccc(C(=O)O)c4[nH]3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OC(C)(C)C)(C3)C2.
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]-1H-indole-7-carboxylic acid?
The InChIKey is OJHKKLOTHDHCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O7/c1-27-31(29-14-15-32(46-35(29)37(52)55-39(2,3)4)33-18-28-12-11-13-30(36(50)51)34(28)47-33)19-45-49(27)26-43-21-41(8)20-42(9,22-43)24-44(23-41,25-43)54-17-16-48(10)38(53)56-40(5,6)7/h11-15,18-19,47H,16-17,20-26H2,1-10H3,(H,50,51).
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]-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]-1H-indole-7-carboxylic acid has a molecular weight of 767.97 g/mol, XLogP of 9.06, 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]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 121376359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).