tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate

C30H41FN4O4 — CID 166132863

About tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate

tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate (PubChem CID 166132863) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate
• PubChem CID: 166132863
• Molecular Formula: C30H41FN4O4
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.31
• IUPAC Name: tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate
• SMILES: CCCC(CC(=O)OC(C)(C)C)c1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Nc2ccc(CO)nc2)C1
• InChI: InChI=1S/C30H41FN4O4/c1-6-8-19(13-26(37)39-29(2,3)4)24-14-20(31)15-25-27(24)34-28(38)30(25,5)35-12-7-9-22(17-35)33-21-10-11-23(18-36)32-16-21/h10-11,14-16,19,22,33,36H,6-9,12-13,17-18H2,1-5H3,(H,34,38)/t19?,22-,30?/m1/s1
• InChIKey: NNRLCGFIFNZXCO-UBOGCXCGSA-N
• XLogP: 5.07
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate?

The IUPAC name of tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate (CID 166132863) is tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate.

What is the SMILES notation for tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate?

The canonical SMILES for tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate is CCCC(CC(=O)OC(C)(C)C)c1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Nc2ccc(CO)nc2)C1.

What is the InChIKey of tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate?

The InChIKey is NNRLCGFIFNZXCO-UBOGCXCGSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-6-8-19(13-26(37)39-29(2,3)4)24-14-20(31)15-25-27(24)34-28(38)30(25,5)35-12-7-9-22(17-35)33-21-10-11-23(18-36)32-16-21/h10-11,14-16,19,22,33,36H,6-9,12-13,17-18H2,1-5H3,(H,34,38)/t19?,22-,30?/m1/s1.

What are the key properties of tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate?

tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate has a molecular weight of 540.68 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-fluoro-3-[(3R)-3-[[6-(hydroxymethyl)-3-pyridinyl]amino]piperidin-1-yl]-3-methyl-2-oxo-1H-indol-7-yl]hexanoate is sourced from PubChem (CID 166132863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).