3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid

C19H14INO4 — CID 67555890

IUPAC3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc(I)cc2[nH]c(C(=O)O)c(/C=C(/C(=O)O)c3ccccc3)c12
InChIInChI=1S/C19H14INO4/c1-10-7-12(20)8-15-16(10)14(17(21-15)19(24)25)9-13(18(22)23)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,22,23)(H,24,25)/b13-9+
InChIKeySJARMQGARBQRFQ-UKTHLTGXSA-N
MW447.23 g/mol
LogP4.40
Rot. Bonds4

About 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid

3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid (PubChem CID 67555890) has the molecular formula C19H14INO4 and a molecular weight of 447.23 g/mol. Its IUPAC name is 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid
PubChem CID67555890
Molecular FormulaC19H14INO4
Molecular Weight447.23 g/mol
Exact Mass447.00
IUPAC Name3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc(I)cc2[nH]c(C(=O)O)c(/C=C(/C(=O)O)c3ccccc3)c12
InChIInChI=1S/C19H14INO4/c1-10-7-12(20)8-15-16(10)14(17(21-15)19(24)25)9-13(18(22)23)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,22,23)(H,24,25)/b13-9+
InChIKeySJARMQGARBQRFQ-UKTHLTGXSA-N
XLogP4.40
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-bromophenyl)-2-carboxyethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 11351518
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
(E)-3-(5,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)-2-phenylprop-2-enoic acid
CID 22407041
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoic acid
CID 23619429
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
CID 76916002
(Z)-2-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954367
3-ethyl-4,6-dimethyl-1H-indole-2-carboxylic acid
CID 84622568
(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
CID 44889659
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
(Z)-3-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003
(Z)-3-(2-methyl-1,3-thiazol-4-yl)-2-phenylprop-2-enoic acid
CID 43343998

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid (CID 67555890) is 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid is Cc1cc(I)cc2[nH]c(C(=O)O)c(/C=C(/C(=O)O)c3ccccc3)c12.
What is the InChIKey of 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid?
The InChIKey is SJARMQGARBQRFQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C19H14INO4/c1-10-7-12(20)8-15-16(10)14(17(21-15)19(24)25)9-13(18(22)23)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,22,23)(H,24,25)/b13-9+.
What are the key properties of 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid?
3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid has a molecular weight of 447.23 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxy-2-phenylethenyl]-6-iodo-4-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 67555890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).