3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid

C13H12N2O6 — CID 69007562

IUPAC3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid
SMILESNc1c(C(=O)O)[nH]c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H8N2O2.C4H4O4/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13;5-3(6)1-2-4(7)8/h1-4,11H,10H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZMSYSBQEGXUTON-BTJKTKAUSA-N
MW292.25 g/mol
LogP1.16
Rot. Bonds3

About 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid

3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid (PubChem CID 69007562) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid
PubChem CID69007562
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid
SMILESNc1c(C(=O)O)[nH]c2ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H8N2O2.C4H4O4/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13;5-3(6)1-2-4(7)8/h1-4,11H,10H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZMSYSBQEGXUTON-BTJKTKAUSA-N
XLogP1.16
TPSA153.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carbamoyl-1H-indole-3-carboxylic acid
CID 83814167
3-benzoyl-1H-indole-2-carboxylic acid
CID 22917099
2-(3-methyl-1H-indol-2-yl)-2-oxoacetic acid
CID 96619133
aniline;but-2-enedioic acid
CID 160758978
9H-carbazole;carbonic acid
CID 67577328
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-amino-4-bromo-1H-indole-2-carboxylic acid
CID 84804837
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
benzoic acid;9H-carbazole
CID 162147282
3-(2-carboxy-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 170824785
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-[amino(butanoyl)amino]-1H-indole-2-carboxylic acid
CID 70566022

Frequently Asked Questions

What is the IUPAC name of 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid?
The IUPAC name of 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid (CID 69007562) is 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid is Nc1c(C(=O)O)[nH]c2ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid?
The InChIKey is ZMSYSBQEGXUTON-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H8N2O2.C4H4O4/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13;5-3(6)1-2-4(7)8/h1-4,11H,10H2,(H,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid?
3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid has a molecular weight of 292.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1H-indole-2-carboxylic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 69007562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).