2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid

C30H24N2O4 — CID 122688603

IUPAC2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
SMILESO=C1CCC(NC(=O)c2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)CC1
InChIInChI=1S/C30H24N2O4/c33-25-14-12-24(13-15-25)32-29(34)22-8-5-19(6-9-22)4-7-21-2-1-3-26(30(35)36)28(21)23-11-10-20-16-17-31-27(20)18-23/h1-3,5-6,8-11,16-18,24,31H,12-15H2,(H,32,34)(H,35,36)
InChIKeyGAUDGJJJFSPNSM-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.17
Rot. Bonds4

About 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid

2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid (PubChem CID 122688603) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
PubChem CID122688603
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid
SMILESO=C1CCC(NC(=O)c2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)CC1
InChIInChI=1S/C30H24N2O4/c33-25-14-12-24(13-15-25)32-29(34)22-8-5-19(6-9-22)4-7-21-2-1-3-26(30(35)36)28(21)23-11-10-20-16-17-31-27(20)18-23/h1-3,5-6,8-11,16-18,24,31H,12-15H2,(H,32,34)(H,35,36)
InChIKeyGAUDGJJJFSPNSM-UHFFFAOYSA-N
XLogP5.17
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid with MolForge

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Related Compounds

2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280
3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 140930240
3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688466
2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
CID 122688718
2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
CID 166656033
3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688617
2-(1H-indol-6-yl)-3-[2-[4-(pyridin-3-yloxymethyl)phenyl]ethynyl]benzoic acid
CID 122688580
methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
CID 164889470
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid (CID 122688603) is 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid is O=C1CCC(NC(=O)c2ccc(C#Cc3cccc(C(=O)O)c3-c3ccc4cc[nH]c4c3)cc2)CC1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid?
The InChIKey is GAUDGJJJFSPNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c33-25-14-12-24(13-15-25)32-29(34)22-8-5-19(6-9-22)4-7-21-2-1-3-26(30(35)36)28(21)23-11-10-20-16-17-31-27(20)18-23/h1-3,5-6,8-11,16-18,24,31H,12-15H2,(H,32,34)(H,35,36).
What are the key properties of 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid?
2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-[2-[4-[(4-oxocyclohexyl)carbamoyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 122688603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).