methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate

C25H30FN3O4 — CID 164674736

IUPACmethyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c(CCN)c12
InChIInChI=1S/C25H30FN3O4/c1-25(2,3)33-24(31)29(4)14-15-6-8-16(9-7-15)22-18(10-11-27)21-19(23(30)32-5)12-17(26)13-20(21)28-22/h6-9,12-13,28H,10-11,14,27H2,1-5H3
InChIKeyWCTQCDJIBGGSSF-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.63
Rot. Bonds6

About methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate

methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate (PubChem CID 164674736) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
PubChem CID164674736
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Namemethyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c(CCN)c12
InChIInChI=1S/C25H30FN3O4/c1-25(2,3)33-24(31)29(4)14-15-6-8-16(9-7-15)22-18(10-11-27)21-19(23(30)32-5)12-17(26)13-20(21)28-22/h6-9,12-13,28H,10-11,14,27H2,1-5H3
InChIKeyWCTQCDJIBGGSSF-UHFFFAOYSA-N
XLogP4.63
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate (CID 164674736) is methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate is COC(=O)c1cc(F)cc2[nH]c(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c(CCN)c12.
What is the InChIKey of methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
The InChIKey is WCTQCDJIBGGSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-25(2,3)33-24(31)29(4)14-15-6-8-16(9-7-15)22-18(10-11-27)21-19(23(30)32-5)12-17(26)13-20(21)28-22/h6-9,12-13,28H,10-11,14,27H2,1-5H3.
What are the key properties of methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminoethyl)-6-fluoro-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 164674736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).