ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate

C25H25Cl2N3O5 — CID 10673463

IUPACethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H25Cl2N3O5/c1-5-34-23(32)22-17(21-18(27)12-14(26)13-19(21)30-22)10-11-20(31)28-15-6-8-16(9-7-15)29-24(33)35-25(2,3)4/h6-13,30H,5H2,1-4H3,(H,28,31)(H,29,33)/b11-10+
InChIKeyQEBSIJUNOTUERN-ZHACJKMWSA-N
MW518.40 g/mol
LogP6.65
Rot. Bonds6

About ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate

ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (PubChem CID 10673463) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
PubChem CID10673463
Molecular FormulaC25H25Cl2N3O5
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC Nameethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H25Cl2N3O5/c1-5-34-23(32)22-17(21-18(27)12-14(26)13-19(21)30-22)10-11-20(31)28-15-6-8-16(9-7-15)29-24(33)35-25(2,3)4/h6-13,30H,5H2,1-4H3,(H,28,31)(H,29,33)/b11-10+
InChIKeyQEBSIJUNOTUERN-ZHACJKMWSA-N
XLogP6.65
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate with MolForge

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Related Compounds

3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198
sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23679844
(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 173362074
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
methyl N-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 55804764
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate
CID 10618692

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate (CID 10673463) is ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
The InChIKey is QEBSIJUNOTUERN-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-5-34-23(32)22-17(21-18(27)12-14(26)13-19(21)30-22)10-11-20(31)28-15-6-8-16(9-7-15)29-24(33)35-25(2,3)4/h6-13,30H,5H2,1-4H3,(H,28,31)(H,29,33)/b11-10+.
What are the key properties of ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate?
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate has a molecular weight of 518.40 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 10673463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).