sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate

C21H17Cl2N4NaO4 — CID 23679844

IUPACsodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESC[C@H](NC(N)=O)c1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+]
InChIInChI=1S/C21H18Cl2N4O4.Na/c1-10(25-21(24)31)11-2-4-13(5-3-11)26-17(28)7-6-14-18-15(23)8-12(22)9-16(18)27-19(14)20(29)30;/h2-10,27H,1H3,(H,26,28)(H,29,30)(H3,24,25,31);/q;+1/p-1/b7-6+;/t10-;/m0./s1
InChIKeyCRIDIJMSVGEDGV-COAXJOICSA-M
MW483.29 g/mol
LogP0.22
Rot. Bonds6

About sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate

sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 23679844) has the molecular formula C21H17Cl2N4NaO4 and a molecular weight of 483.29 g/mol. Its IUPAC name is sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namesodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID23679844
Molecular FormulaC21H17Cl2N4NaO4
Molecular Weight483.29 g/mol
Exact Mass482.05
IUPAC Namesodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESC[C@H](NC(N)=O)c1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+]
InChIInChI=1S/C21H18Cl2N4O4.Na/c1-10(25-21(24)31)11-2-4-13(5-3-11)26-17(28)7-6-14-18-15(23)8-12(22)9-16(18)27-19(14)20(29)30;/h2-10,27H,1H3,(H,26,28)(H,29,30)(H3,24,25,31);/q;+1/p-1/b7-6+;/t10-;/m0./s1
InChIKeyCRIDIJMSVGEDGV-COAXJOICSA-M
XLogP0.22
TPSA140.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
dilithium bis(4,6-dichloro-3-[(E)-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]-1H-indole-2-carboxylate)
CID 67842089
3-[(E)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638003
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 172638011
ethyl 4,6-dichloro-3-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
CID 10673463
(E)-3-(4,6-dichloro-2-formyl-1H-indol-3-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 173362074
4,6-dichloro-3-[(E)-3-(3-(111C)methoxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 11732198
4,6-dichloro-3-[3-(2-nitroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 54549086
(E)-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 47034219
4,6-dichloro-3-[(E)-3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 10669300
3-[(E)-3-(benzylamino)-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10691730

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate (CID 23679844) is sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate is C[C@H](NC(N)=O)c1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+].
What is the InChIKey of sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is CRIDIJMSVGEDGV-COAXJOICSA-M. The full InChI is InChI=1S/C21H18Cl2N4O4.Na/c1-10(25-21(24)31)11-2-4-13(5-3-11)26-17(28)7-6-14-18-15(23)8-12(22)9-16(18)27-19(14)20(29)30;/h2-10,27H,1H3,(H,26,28)(H,29,30)(H3,24,25,31);/q;+1/p-1/b7-6+;/t10-;/m0./s1.
What are the key properties of sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate?
sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 483.29 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(E)-3-[4-[(1S)-1-(carbamoylamino)ethyl]anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 23679844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).