1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid

C31H38FN3O4 — CID 177171895

IUPAC1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid
SMILESCCc1nc(C)ccc1-c1cc(C(=O)O)cc2c(F)c(C3CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
InChIInChI=1S/C31H38FN3O4/c1-6-25-22(12-9-18(2)33-25)23-14-21(29(36)37)15-24-26(32)27(35(28(23)24)16-19-10-11-19)20-8-7-13-34(17-20)30(38)39-31(3,4)5/h9,12,14-15,19-20H,6-8,10-11,13,16-17H2,1-5H3,(H,36,37)
InChIKeyXTUOLLKJGPAXAZ-UHFFFAOYSA-N
MW535.66 g/mol
LogP6.94
Rot. Bonds6

About 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid

1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid (PubChem CID 177171895) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid
PubChem CID177171895
Molecular FormulaC31H38FN3O4
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid
SMILESCCc1nc(C)ccc1-c1cc(C(=O)O)cc2c(F)c(C3CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
InChIInChI=1S/C31H38FN3O4/c1-6-25-22(12-9-18(2)33-25)23-14-21(29(36)37)15-24-26(32)27(35(28(23)24)16-19-10-11-19)20-8-7-13-34(17-20)30(38)39-31(3,4)5/h9,12,14-15,19-20H,6-8,10-11,13,16-17H2,1-5H3,(H,36,37)
InChIKeyXTUOLLKJGPAXAZ-UHFFFAOYSA-N
XLogP6.94
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid (CID 177171895) is 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid is CCc1nc(C)ccc1-c1cc(C(=O)O)cc2c(F)c(C3CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12.
What is the InChIKey of 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid?
The InChIKey is XTUOLLKJGPAXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-6-25-22(12-9-18(2)33-25)23-14-21(29(36)37)15-24-26(32)27(35(28(23)24)16-19-10-11-19)20-8-7-13-34(17-20)30(38)39-31(3,4)5/h9,12,14-15,19-20H,6-8,10-11,13,16-17H2,1-5H3,(H,36,37).
What are the key properties of 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid?
1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid has a molecular weight of 535.66 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid is sourced from PubChem (CID 177171895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).