1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid

C27H24INO4 — CID 118464371

IUPAC1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCCCC(I)OC(=O)c1ccccc1-c1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C27H24INO4/c1-2-5-25(28)33-27(32)23-7-4-3-6-22(23)19-10-8-18(9-11-19)17-29-15-14-20-16-21(26(30)31)12-13-24(20)29/h3-4,6-16,25H,2,5,17H2,1H3,(H,30,31)
InChIKeyPDWBIYUPSYDCHA-UHFFFAOYSA-N
MW553.40 g/mol
LogP6.77
Rot. Bonds8

About 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid

1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid (PubChem CID 118464371) has the molecular formula C27H24INO4 and a molecular weight of 553.40 g/mol. Its IUPAC name is 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid
PubChem CID118464371
Molecular FormulaC27H24INO4
Molecular Weight553.40 g/mol
Exact Mass553.08
IUPAC Name1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCCCC(I)OC(=O)c1ccccc1-c1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C27H24INO4/c1-2-5-25(28)33-27(32)23-7-4-3-6-22(23)19-10-8-18(9-11-19)17-29-15-14-20-16-21(26(30)31)12-13-24(20)29/h3-4,6-16,25H,2,5,17H2,1H3,(H,30,31)
InChIKeyPDWBIYUPSYDCHA-UHFFFAOYSA-N
XLogP6.77
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid
CID 126554096
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
carbon dioxide;1-[(3-phenylphenyl)methyl]-N-(1-phenylpropyl)indole-5-carboxamide;2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158798543
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752
1-benzyl-N-methylsulfonylindole-5-carboxamide
CID 171343054

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid (CID 118464371) is 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid is CCCC(I)OC(=O)c1ccccc1-c1ccc(Cn2ccc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is PDWBIYUPSYDCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24INO4/c1-2-5-25(28)33-27(32)23-7-4-3-6-22(23)19-10-8-18(9-11-19)17-29-15-14-20-16-21(26(30)31)12-13-24(20)29/h3-4,6-16,25H,2,5,17H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid?
1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 553.40 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 118464371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).