methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate

C30H37N3O3 — CID 89193467

IUPACmethyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate
SMILESC/C=C\C(=C/CC)n1cc(CCNCC(=O)Nc2ccc(C(C)C)cc2)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C30H37N3O3/c1-6-8-26(9-7-2)33-20-24(27-18-23(30(35)36-5)12-15-28(27)33)16-17-31-19-29(34)32-25-13-10-22(11-14-25)21(3)4/h6,8-15,18,20-21,31H,7,16-17,19H2,1-5H3,(H,32,34)/b8-6-,26-9+
InChIKeyWWSCUGQXAREMQR-PCBRCXFASA-N
MW487.64 g/mol
LogP6.15
Rot. Bonds11

About methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate

methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate (PubChem CID 89193467) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate
PubChem CID89193467
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Namemethyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate
SMILESC/C=C\C(=C/CC)n1cc(CCNCC(=O)Nc2ccc(C(C)C)cc2)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C30H37N3O3/c1-6-8-26(9-7-2)33-20-24(27-18-23(30(35)36-5)12-15-28(27)33)16-17-31-19-29(34)32-25-13-10-22(11-14-25)21(3)4/h6,8-15,18,20-21,31H,7,16-17,19H2,1-5H3,(H,32,34)/b8-6-,26-9+
InChIKeyWWSCUGQXAREMQR-PCBRCXFASA-N
XLogP6.15
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]-3-phenylindole-6-carboxylate
CID 70943793
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
methyl 4-[[2-(2-hydroxyethylamino)acetyl]amino]benzoate
CID 82358503
2-[2-(4-chlorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109002847
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
CID 43473710
2-[2-(4-fluorophenyl)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 109000448
2-[2-(dimethylamino)ethylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 108994500
methyl 4-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 59991850
3-(2-methoxyethylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 109015241
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
2-(2-oxoethylamino)-N-[4-(4-propan-2-ylphenoxy)phenyl]acetamide
CID 166660743
2-acetamido-N-(4-propan-2-ylphenyl)acetamide
CID 110687041

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate?
The IUPAC name of methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate (CID 89193467) is methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate?
The canonical SMILES for methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate is C/C=C\C(=C/CC)n1cc(CCNCC(=O)Nc2ccc(C(C)C)cc2)c2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate?
The InChIKey is WWSCUGQXAREMQR-PCBRCXFASA-N. The full InChI is InChI=1S/C30H37N3O3/c1-6-8-26(9-7-2)33-20-24(27-18-23(30(35)36-5)12-15-28(27)33)16-17-31-19-29(34)32-25-13-10-22(11-14-25)21(3)4/h6,8-15,18,20-21,31H,7,16-17,19H2,1-5H3,(H,32,34)/b8-6-,26-9+.
What are the key properties of methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate?
methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2Z,4E)-hepta-2,4-dien-4-yl]-3-[2-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]ethyl]indole-5-carboxylate is sourced from PubChem (CID 89193467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).