(2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid

C25H23ClN4O5S — CID 68819734

IUPAC(2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
SMILESC[C@H](NN(C(=O)c1cccs1)C(=O)c1ccc(C(=O)NCc2cccc3c2CCN3)cc1Cl)C(=O)O
InChIInChI=1S/C25H23ClN4O5S/c1-14(25(34)35)29-30(24(33)21-6-3-11-36-21)23(32)18-8-7-15(12-19(18)26)22(31)28-13-16-4-2-5-20-17(16)9-10-27-20/h2-8,11-12,14,27,29H,9-10,13H2,1H3,(H,28,31)(H,34,35)/t14-/m0/s1
InChIKeyBUCWLKGXNIFKSR-AWEZNQCLSA-N
MW527.00 g/mol
LogP3.56
Rot. Bonds8

About (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid (PubChem CID 68819734) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
PubChem CID68819734
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Name(2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid
SMILESC[C@H](NN(C(=O)c1cccs1)C(=O)c1ccc(C(=O)NCc2cccc3c2CCN3)cc1Cl)C(=O)O
InChIInChI=1S/C25H23ClN4O5S/c1-14(25(34)35)29-30(24(33)21-6-3-11-36-21)23(32)18-8-7-15(12-19(18)26)22(31)28-13-16-4-2-5-20-17(16)9-10-27-20/h2-8,11-12,14,27,29H,9-10,13H2,1H3,(H,28,31)(H,34,35)/t14-/m0/s1
InChIKeyBUCWLKGXNIFKSR-AWEZNQCLSA-N
XLogP3.56
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?
The IUPAC name of (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid (CID 68819734) is (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?
The canonical SMILES for (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1cccs1)C(=O)c1ccc(C(=O)NCc2cccc3c2CCN3)cc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?
The InChIKey is BUCWLKGXNIFKSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-14(25(34)35)29-30(24(33)21-6-3-11-36-21)23(32)18-8-7-15(12-19(18)26)22(31)28-13-16-4-2-5-20-17(16)9-10-27-20/h2-8,11-12,14,27,29H,9-10,13H2,1H3,(H,28,31)(H,34,35)/t14-/m0/s1.
What are the key properties of (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid?
(2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid has a molecular weight of 527.00 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-chloro-4-(2,3-dihydro-1H-indol-4-ylmethylcarbamoyl)benzoyl]-2-(thiophene-2-carbonyl)hydrazinyl]propanoic acid is sourced from PubChem (CID 68819734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).