6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid

C28H29N5O3 — CID 127037291

IUPAC6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid
SMILESCCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)O)cc1-c1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C28H29N5O3/c1-6-18-8-9-20(12-22(18)19-14-30-33(15-19)16-24(34)32(4)5)28(2,3)26-25(27(35)36)21-10-7-17(13-29)11-23(21)31-26/h7-12,14-15,31H,6,16H2,1-5H3,(H,35,36)
InChIKeyROVHFKPWIBZEQR-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.58
Rot. Bonds7

About 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid

6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid (PubChem CID 127037291) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid
PubChem CID127037291
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid
SMILESCCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)O)cc1-c1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C28H29N5O3/c1-6-18-8-9-20(12-22(18)19-14-30-33(15-19)16-24(34)32(4)5)28(2,3)26-25(27(35)36)21-10-7-17(13-29)11-23(21)31-26/h7-12,14-15,31H,6,16H2,1-5H3,(H,35,36)
InChIKeyROVHFKPWIBZEQR-UHFFFAOYSA-N
XLogP4.58
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid (CID 127037291) is 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid is CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)O)cc1-c1cnn(CC(=O)N(C)C)c1.
What is the InChIKey of 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid?
The InChIKey is ROVHFKPWIBZEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-6-18-8-9-20(12-22(18)19-14-30-33(15-19)16-24(34)32(4)5)28(2,3)26-25(27(35)36)21-10-7-17(13-29)11-23(21)31-26/h7-12,14-15,31H,6,16H2,1-5H3,(H,35,36).
What are the key properties of 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid?
6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2-[2-[3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-ethylphenyl]propan-2-yl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 127037291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).