methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate

C25H32F2N4O4 — CID 175258255

IUPACmethyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C(=O)N2CCN(C(=O)C(N)C3CCCCC3)CC2C)cc2cc(F)c(F)cc21
InChIInChI=1S/C25H32F2N4O4/c1-15-13-29(25(34)23(28)16-6-4-3-5-7-16)8-9-30(15)24(33)21-11-17-10-18(26)19(27)12-20(17)31(21)14-22(32)35-2/h10-12,15-16,23H,3-9,13-14,28H2,1-2H3
InChIKeyKDUCAXCXDQFHTB-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate

methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate (PubChem CID 175258255) has the molecular formula C25H32F2N4O4 and a molecular weight of 490.55 g/mol. Its IUPAC name is methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate
PubChem CID175258255
Molecular FormulaC25H32F2N4O4
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Namemethyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C(=O)N2CCN(C(=O)C(N)C3CCCCC3)CC2C)cc2cc(F)c(F)cc21
InChIInChI=1S/C25H32F2N4O4/c1-15-13-29(25(34)23(28)16-6-4-3-5-7-16)8-9-30(15)24(33)21-11-17-10-18(26)19(27)12-20(17)31(21)14-22(32)35-2/h10-12,15-16,23H,3-9,13-14,28H2,1-2H3
InChIKeyKDUCAXCXDQFHTB-UHFFFAOYSA-N
XLogP2.67
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 158272104
[1-cyclohexyl-2-[(2S)-4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl] carbamate
CID 146318948
tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 175103893
(2S)-N-[(1S)-1-cyclohexyl-2-[3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 172746078
(2S)-N-[1-cyclohexyl-2-[(1S,5R)-3-(5,6-difluoro-1-methylindole-2-carbonyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 170059736
2-amino-2-cyclohexyl-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 176578739
2-amino-2-cyclohexyl-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 10106678
1-[4-(2-fluoro-5-methylbenzoyl)-3-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 170397058
[1-(2-amino-2-cyclopentylacetyl)pyrrolidin-3-yl]boronic acid
CID 16755147
N-cyclohexyl-4-[2-[(4-methoxyphenyl)sulfonylamino]-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42724995
4-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-methylpentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 42724978
4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid
CID 175258261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate (CID 175258255) is methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate is COC(=O)Cn1c(C(=O)N2CCN(C(=O)C(N)C3CCCCC3)CC2C)cc2cc(F)c(F)cc21.
What is the InChIKey of methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate?
The InChIKey is KDUCAXCXDQFHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O4/c1-15-13-29(25(34)23(28)16-6-4-3-5-7-16)8-9-30(15)24(33)21-11-17-10-18(26)19(27)12-20(17)31(21)14-22(32)35-2/h10-12,15-16,23H,3-9,13-14,28H2,1-2H3.
What are the key properties of methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate?
methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate has a molecular weight of 490.55 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(2-amino-2-cyclohexylacetyl)-2-methylpiperazine-1-carbonyl]-5,6-difluoroindol-1-yl]acetate is sourced from PubChem (CID 175258255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).