2-(1H-indol-2-yl)-2-methylpentanedioic acid

C14H15NO4 — CID 142115470

IUPAC2-(1H-indol-2-yl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H15NO4/c1-14(13(18)19,7-6-12(16)17)11-8-9-4-2-3-5-10(9)15-11/h2-5,8,15H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPJTDNVXRRNWUPD-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.38
Rot. Bonds5

About 2-(1H-indol-2-yl)-2-methylpentanedioic acid

2-(1H-indol-2-yl)-2-methylpentanedioic acid (PubChem CID 142115470) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(1H-indol-2-yl)-2-methylpentanedioic acid.

Molecular Properties

Compound Name2-(1H-indol-2-yl)-2-methylpentanedioic acid
PubChem CID142115470
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(1H-indol-2-yl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H15NO4/c1-14(13(18)19,7-6-12(16)17)11-8-9-4-2-3-5-10(9)15-11/h2-5,8,15H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyPJTDNVXRRNWUPD-UHFFFAOYSA-N
XLogP2.38
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-2-(1H-indol-2-yl)acetic acid
CID 84723265
2-[[benzyl(hydroxy)phosphoryl]amino]-2-(1H-indol-2-yl)propanoic acid
CID 54197699
6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714511
2,2-bis(1H-indol-2-yl)-2-(oxiran-2-yl)acetic acid
CID 88748048
2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
8-(1H-indol-2-yl)octanoic acid
CID 54343320
2,2-dimethyl-3-(2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84631810
2-(2,5-difluorophenyl)-2-methylpentanedioic acid
CID 117050123
3-(1H-indole-2-carbonylamino)-2,2-dimethylpropanoic acid
CID 81370075
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351
4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene
CID 174808423
2-methyl-1H-indole;oxalic acid
CID 161360574

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-2-yl)-2-methylpentanedioic acid?
The IUPAC name of 2-(1H-indol-2-yl)-2-methylpentanedioic acid (CID 142115470) is 2-(1H-indol-2-yl)-2-methylpentanedioic acid.
What is the SMILES notation for 2-(1H-indol-2-yl)-2-methylpentanedioic acid?
The canonical SMILES for 2-(1H-indol-2-yl)-2-methylpentanedioic acid is CC(CCC(=O)O)(C(=O)O)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-indol-2-yl)-2-methylpentanedioic acid?
The InChIKey is PJTDNVXRRNWUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(13(18)19,7-6-12(16)17)11-8-9-4-2-3-5-10(9)15-11/h2-5,8,15H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1H-indol-2-yl)-2-methylpentanedioic acid?
2-(1H-indol-2-yl)-2-methylpentanedioic acid has a molecular weight of 261.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-2-yl)-2-methylpentanedioic acid is sourced from PubChem (CID 142115470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).