3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid

C32H35N5O5 — CID 135363316

IUPAC3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
SMILESCOc1ccccc1-c1cc(N(CCc2cn(C(=O)O)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1
InChIInChI=1S/C32H35N5O5/c1-20(2)24-18-33-37-28(17-25(34-29(24)37)23-12-8-10-14-27(23)41-6)35(31(40)42-32(3,4)5)16-15-21-19-36(30(38)39)26-13-9-7-11-22(21)26/h7-14,17-20H,15-16H2,1-6H3,(H,38,39)
InChIKeyBYWMINBTXUWOAG-UHFFFAOYSA-N
MW569.66 g/mol
LogP6.99
Rot. Bonds7

About 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid

3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid (PubChem CID 135363316) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
PubChem CID135363316
Molecular FormulaC32H35N5O5
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
SMILESCOc1ccccc1-c1cc(N(CCc2cn(C(=O)O)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1
InChIInChI=1S/C32H35N5O5/c1-20(2)24-18-33-37-28(17-25(34-29(24)37)23-12-8-10-14-27(23)41-6)35(31(40)42-32(3,4)5)16-15-21-19-36(30(38)39)26-13-9-7-11-22(21)26/h7-14,17-20H,15-16H2,1-6H3,(H,38,39)
InChIKeyBYWMINBTXUWOAG-UHFFFAOYSA-N
XLogP6.99
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?
The IUPAC name of 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid (CID 135363316) is 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid is COc1ccccc1-c1cc(N(CCc2cn(C(=O)O)c3ccccc23)C(=O)OC(C)(C)C)n2ncc(C(C)C)c2n1.
What is the InChIKey of 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?
The InChIKey is BYWMINBTXUWOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-20(2)24-18-33-37-28(17-25(34-29(24)37)23-12-8-10-14-27(23)41-6)35(31(40)42-32(3,4)5)16-15-21-19-36(30(38)39)26-13-9-7-11-22(21)26/h7-14,17-20H,15-16H2,1-6H3,(H,38,39).
What are the key properties of 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid?
3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(2-methoxyphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid is sourced from PubChem (CID 135363316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).