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

C43H55N5O7 — CID 121376393

IUPAC2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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(OCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C43H55N5O7/c1-26-30(28-13-14-31(46-34(28)36(51)54-38(2,3)4)32-17-27-11-10-12-29(35(49)50)33(27)47-32)18-45-48(26)25-42-20-40(8)19-41(9,21-42)23-43(22-40,24-42)53-16-15-44-37(52)55-39(5,6)7/h10-14,17-18,47H,15-16,19-25H2,1-9H3,(H,44,52)(H,49,50)
InChIKeyUDSMHMIFEQYKBX-UHFFFAOYSA-N
MW753.94 g/mol
LogP8.72
Rot. Bonds10

About 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1H-indole-7-carboxylic acid (PubChem CID 121376393) has the molecular formula C43H55N5O7 and a molecular weight of 753.94 g/mol. Its IUPAC name is 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1H-indole-7-carboxylic acid
PubChem CID121376393
Molecular FormulaC43H55N5O7
Molecular Weight753.94 g/mol
Exact Mass753.41
IUPAC Name2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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(OCCNC(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C43H55N5O7/c1-26-30(28-13-14-31(46-34(28)36(51)54-38(2,3)4)32-17-27-11-10-12-29(35(49)50)33(27)47-32)18-45-48(26)25-42-20-40(8)19-41(9,21-42)23-43(22-40,24-42)53-16-15-44-37(52)55-39(5,6)7/h10-14,17-18,47H,15-16,19-25H2,1-9H3,(H,44,52)(H,49,50)
InChIKeyUDSMHMIFEQYKBX-UHFFFAOYSA-N
XLogP8.72
TPSA157.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.94
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1H-indole-7-carboxylic acid (CID 121376393) is 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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(OCCNC(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-1H-indole-7-carboxylic acid?
The InChIKey is UDSMHMIFEQYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N5O7/c1-26-30(28-13-14-31(46-34(28)36(51)54-38(2,3)4)32-17-27-11-10-12-29(35(49)50)33(27)47-32)18-45-48(26)25-42-20-40(8)19-41(9,21-42)23-43(22-40,24-42)53-16-15-44-37(52)55-39(5,6)7/h10-14,17-18,47H,15-16,19-25H2,1-9H3,(H,44,52)(H,49,50).
What are the key properties of 2-[5-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 753.94 g/mol, XLogP of 8.72, 10 rotatable bonds, 3 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-[(2-methylpropan-2-yl)oxycarbonylamino]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 121376393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).