ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid

C27H31F3N2O7 — CID 170751360

IUPACethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCC.COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C25H25F3N2O7.C2H6/c1-24(2,3)37-23(34)29-18(13-21(31)35-4)14-6-5-7-16(10-14)30-19-12-17(36-25(26,27)28)9-8-15(19)11-20(30)22(32)33;1-2/h5-12,18H,13H2,1-4H3,(H,29,34)(H,32,33);1-2H3/t18-;/m1./s1
InChIKeyGCCZNUJSDLTVFF-GMUIIQOCSA-N
MW552.55 g/mol
LogP6.38
Rot. Bonds7

About ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid

ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid (PubChem CID 170751360) has the molecular formula C27H31F3N2O7 and a molecular weight of 552.55 g/mol. Its IUPAC name is ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Nameethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
PubChem CID170751360
Molecular FormulaC27H31F3N2O7
Molecular Weight552.55 g/mol
Exact Mass552.21
IUPAC Nameethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
SMILESCC.COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C25H25F3N2O7.C2H6/c1-24(2,3)37-23(34)29-18(13-21(31)35-4)14-6-5-7-16(10-14)30-19-12-17(36-25(26,27)28)9-8-15(19)11-20(30)22(32)33;1-2/h5-12,18H,13H2,1-4H3,(H,29,34)(H,32,33);1-2H3/t18-;/m1./s1
InChIKeyGCCZNUJSDLTVFF-GMUIIQOCSA-N
XLogP6.38
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The IUPAC name of ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid (CID 170751360) is ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid.
What is the SMILES notation for ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The canonical SMILES for ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid is CC.COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cccc(-n2c(C(=O)O)cc3ccc(OC(F)(F)F)cc32)c1.
What is the InChIKey of ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
The InChIKey is GCCZNUJSDLTVFF-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H25F3N2O7.C2H6/c1-24(2,3)37-23(34)29-18(13-21(31)35-4)14-6-5-7-16(10-14)30-19-12-17(36-25(26,27)28)9-8-15(19)11-20(30)22(32)33;1-2/h5-12,18H,13H2,1-4H3,(H,29,34)(H,32,33);1-2H3/t18-;/m1./s1.
What are the key properties of ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid?
ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid has a molecular weight of 552.55 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 170751360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).