tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen

C41H46N2O3 — CID 144948531

IUPACtert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen
SMILESC=C/C=C(\C(=C)C(=C)/C=C\C(=C)Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)ccc21)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C41H44N2O3.H2/c1-11-14-36(40(45)46-41(8,9)10)28(4)27(3)18-17-26(2)25-43-31(7)29(5)37-24-35(21-22-38(37)43)39(44)42-30(6)33-20-19-32-15-12-13-16-34(32)23-33;/h11-24,30H,1-4,25H2,5-10H3,(H,42,44);1H/b18-17-,36-14+;/t30-;/m0./s1
InChIKeyWNBFUQYUKYZEKZ-DVFSYJTESA-N
MW614.83 g/mol
LogP9.83
Rot. Bonds11

About tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen

tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen (PubChem CID 144948531) has the molecular formula C41H46N2O3 and a molecular weight of 614.83 g/mol. Its IUPAC name is tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen
PubChem CID144948531
Molecular FormulaC41H46N2O3
Molecular Weight614.83 g/mol
Exact Mass614.35
IUPAC Nametert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen
SMILESC=C/C=C(\C(=C)C(=C)/C=C\C(=C)Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)ccc21)C(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C41H44N2O3.H2/c1-11-14-36(40(45)46-41(8,9)10)28(4)27(3)18-17-26(2)25-43-31(7)29(5)37-24-35(21-22-38(37)43)39(44)42-30(6)33-20-19-32-15-12-13-16-34(32)23-33;/h11-24,30H,1-4,25H2,5-10H3,(H,42,44);1H/b18-17-,36-14+;/t30-;/m0./s1
InChIKeyWNBFUQYUKYZEKZ-DVFSYJTESA-N
XLogP9.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen?
The IUPAC name of tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen (CID 144948531) is tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen.
What is the SMILES notation for tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen?
The canonical SMILES for tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen is C=C/C=C(\C(=C)C(=C)/C=C\C(=C)Cn1c(C)c(C)c2cc(C(=O)N[C@@H](C)c3ccc4ccccc4c3)ccc21)C(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen?
The InChIKey is WNBFUQYUKYZEKZ-DVFSYJTESA-N. The full InChI is InChI=1S/C41H44N2O3.H2/c1-11-14-36(40(45)46-41(8,9)10)28(4)27(3)18-17-26(2)25-43-31(7)29(5)37-24-35(21-22-38(37)43)39(44)42-30(6)33-20-19-32-15-12-13-16-34(32)23-33;/h11-24,30H,1-4,25H2,5-10H3,(H,42,44);1H/b18-17-,36-14+;/t30-;/m0./s1.
What are the key properties of tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen?
tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen has a molecular weight of 614.83 g/mol, XLogP of 9.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5Z)-7-[[2,3-dimethyl-5-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]indol-1-yl]methyl]-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dienoate;molecular hydrogen is sourced from PubChem (CID 144948531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).