2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

C24H21N3O5S — CID 2964739

IUPAC2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23
InChIInChI=1S/C24H21N3O5S/c1-2-27-20-10-11-21(16-7-5-8-17(22(16)20)23(27)28)33(31,32)26-19(24(29)30)12-14-13-25-18-9-4-3-6-15(14)18/h3-11,13,19,25-26H,2,12H2,1H3,(H,29,30)
InChIKeyFIRPJTOEHORZIO-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.28
Rot. Bonds7

About 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid

2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2964739) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID2964739
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23
InChIInChI=1S/C24H21N3O5S/c1-2-27-20-10-11-21(16-7-5-8-17(22(16)20)23(27)28)33(31,32)26-19(24(29)30)12-14-13-25-18-9-4-3-6-15(14)18/h3-11,13,19,25-26H,2,12H2,1H3,(H,29,30)
InChIKeyFIRPJTOEHORZIO-UHFFFAOYSA-N
XLogP3.28
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 6966030
(2S)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2S)-2-(benzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid;2-phenylbenzamide
CID 22876307
2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid;1-chlorohexan-1-amine
CID 69427822
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpyrazol-3-yl)sulfonylamino]propanoic acid
CID 146121586
1-ethyl-2-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[cd]indole-6-sulfonamide
CID 118200169
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 14048720

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 2964739) is 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CCN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23.
What is the InChIKey of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FIRPJTOEHORZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-2-27-20-10-11-21(16-7-5-8-17(22(16)20)23(27)28)33(31,32)26-19(24(29)30)12-14-13-25-18-9-4-3-6-15(14)18/h3-11,13,19,25-26H,2,12H2,1H3,(H,29,30).
What are the key properties of 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 463.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2964739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).