tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid

C38H44F4N8O8 — CID 158010793

IUPACtert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc21.NC(=O)c1cn(CC(=O)O)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C21H26F2N4O4.C17H18F2N4O4/c1-20(2,3)31-17(28)11-27-10-15(18(24)29)14-9-13(5-6-16(14)27)25-19(30)26-8-4-7-21(22,23)12-26;18-17(19)4-1-5-22(9-17)16(27)21-10-2-3-13-11(6-10)12(15(20)26)7-23(13)8-14(24)25/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H2,24,29)(H,25,30);2-3,6-7H,1,4-5,8-9H2,(H2,20,26)(H,21,27)(H,24,25)
InChIKeyFEVYZLOSVUZHID-UHFFFAOYSA-N
MW816.81 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid

tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid (PubChem CID 158010793) has the molecular formula C38H44F4N8O8 and a molecular weight of 816.81 g/mol. Its IUPAC name is tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid
PubChem CID158010793
Molecular FormulaC38H44F4N8O8
Molecular Weight816.81 g/mol
Exact Mass816.32
IUPAC Nametert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc21.NC(=O)c1cn(CC(=O)O)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C21H26F2N4O4.C17H18F2N4O4/c1-20(2,3)31-17(28)11-27-10-15(18(24)29)14-9-13(5-6-16(14)27)25-19(30)26-8-4-7-21(22,23)12-26;18-17(19)4-1-5-22(9-17)16(27)21-10-2-3-13-11(6-10)12(15(20)26)7-23(13)8-14(24)25/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H2,24,29)(H,25,30);2-3,6-7H,1,4-5,8-9H2,(H2,20,26)(H,21,27)(H,24,25)
InChIKeyFEVYZLOSVUZHID-UHFFFAOYSA-N
XLogP5.43
TPSA224.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.81
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid?
The IUPAC name of tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid (CID 158010793) is tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid.
What is the SMILES notation for tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid?
The canonical SMILES for tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid is CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc21.NC(=O)c1cn(CC(=O)O)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid?
The InChIKey is FEVYZLOSVUZHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4.C17H18F2N4O4/c1-20(2,3)31-17(28)11-27-10-15(18(24)29)14-9-13(5-6-16(14)27)25-19(30)26-8-4-7-21(22,23)12-26;18-17(19)4-1-5-22(9-17)16(27)21-10-2-3-13-11(6-10)12(15(20)26)7-23(13)8-14(24)25/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H2,24,29)(H,25,30);2-3,6-7H,1,4-5,8-9H2,(H2,20,26)(H,21,27)(H,24,25).
What are the key properties of tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid?
tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid has a molecular weight of 816.81 g/mol, XLogP of 5.43, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetate;2-[3-carbamoyl-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indol-1-yl]acetic acid is sourced from PubChem (CID 158010793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).