methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

C27H31F2N5O6 — CID 150680252

IUPACmethyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(OCC(F)F)c3[nH]2)c1=O
InChIInChI=1S/C27H31F2N5O6/c1-33(2)23(35)12-5-4-9-19(32-27(38)39-3)25(36)31-20-10-7-13-34(26(20)37)15-18-14-17-8-6-11-21(24(17)30-18)40-16-22(28)29/h5-8,10-14,19,22,30H,4,9,15-16H2,1-3H3,(H,31,36)(H,32,38)/b12-5+/t19-/m0/s1
InChIKeyJHSJAKIIEKYRKN-LTMNZSFGSA-N
MW559.57 g/mol
LogP3.11
Rot. Bonds12

About methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 150680252) has the molecular formula C27H31F2N5O6 and a molecular weight of 559.57 g/mol. Its IUPAC name is methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
PubChem CID150680252
Molecular FormulaC27H31F2N5O6
Molecular Weight559.57 g/mol
Exact Mass559.22
IUPAC Namemethyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(OCC(F)F)c3[nH]2)c1=O
InChIInChI=1S/C27H31F2N5O6/c1-33(2)23(35)12-5-4-9-19(32-27(38)39-3)25(36)31-20-10-7-13-34(26(20)37)15-18-14-17-8-6-11-21(24(17)30-18)40-16-22(28)29/h5-8,10-14,19,22,30H,4,9,15-16H2,1-3H3,(H,31,36)(H,32,38)/b12-5+/t19-/m0/s1
InChIKeyJHSJAKIIEKYRKN-LTMNZSFGSA-N
XLogP3.11
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate (CID 150680252) is methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(OCC(F)F)c3[nH]2)c1=O.
What is the InChIKey of methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
The InChIKey is JHSJAKIIEKYRKN-LTMNZSFGSA-N. The full InChI is InChI=1S/C27H31F2N5O6/c1-33(2)23(35)12-5-4-9-19(32-27(38)39-3)25(36)31-20-10-7-13-34(26(20)37)15-18-14-17-8-6-11-21(24(17)30-18)40-16-22(28)29/h5-8,10-14,19,22,30H,4,9,15-16H2,1-3H3,(H,31,36)(H,32,38)/b12-5+/t19-/m0/s1.
What are the key properties of methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate?
methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 559.57 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E,2S)-1-[[1-[[7-(2,2-difluoroethoxy)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-7-(dimethylamino)-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 150680252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).