2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid

C23H26N2O3 — CID 57097106

IUPAC2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid
SMILESCCCCc1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3CC(=O)O)C(=O)N2
InChIInChI=1S/C23H26N2O3/c1-2-3-5-14-8-9-21-18(10-14)19(23(28)25-21)13-16-12-17-15(11-22(26)27)6-4-7-20(17)24-16/h8-10,12-13,15,24H,2-7,11H2,1H3,(H,25,28)(H,26,27)
InChIKeyHULZOJFHYSBJFB-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.74
Rot. Bonds6

About 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid

2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid (PubChem CID 57097106) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid
PubChem CID57097106
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid
SMILESCCCCc1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3CC(=O)O)C(=O)N2
InChIInChI=1S/C23H26N2O3/c1-2-3-5-14-8-9-21-18(10-14)19(23(28)25-21)13-16-12-17-15(11-22(26)27)6-4-7-20(17)24-16/h8-10,12-13,15,24H,2-7,11H2,1H3,(H,25,28)(H,26,27)
InChIKeyHULZOJFHYSBJFB-UHFFFAOYSA-N
XLogP4.74
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid (CID 57097106) is 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid is CCCCc1ccc2c(c1)C(=Cc1cc3c([nH]1)CCCC3CC(=O)O)C(=O)N2.
What is the InChIKey of 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid?
The InChIKey is HULZOJFHYSBJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-3-5-14-8-9-21-18(10-14)19(23(28)25-21)13-16-12-17-15(11-22(26)27)6-4-7-20(17)24-16/h8-10,12-13,15,24H,2-7,11H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid?
2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid has a molecular weight of 378.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-butyl-2-oxo-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-4-yl]acetic acid is sourced from PubChem (CID 57097106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).