6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol

C34H27FN4O4 — CID 159716124

IUPAC6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol
SMILESFc1ccc2cc[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=Cc1ccc2cc[nH]c2c1.Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C9H7NO2.C9H7NO.C8H6FN.C8H7NO/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;11-6-7-1-2-8-3-4-10-9(8)5-7;9-7-2-1-6-3-4-10-8(6)5-7;10-7-2-1-6-3-4-9-8(6)5-7/h1-5,10H,(H,11,12);1-6,10H;1-5,10H;1-5,9-10H
InChIKeyMZLKYQZLFACQSS-UHFFFAOYSA-N
MW574.61 g/mol
LogP8.03
Rot. Bonds2

About 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol

6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol (PubChem CID 159716124) has the molecular formula C34H27FN4O4 and a molecular weight of 574.61 g/mol. Its IUPAC name is 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol.

Molecular Properties

Compound Name6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol
PubChem CID159716124
Molecular FormulaC34H27FN4O4
Molecular Weight574.61 g/mol
Exact Mass574.20
IUPAC Name6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol
SMILESFc1ccc2cc[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=Cc1ccc2cc[nH]c2c1.Oc1ccc2cc[nH]c2c1
InChIInChI=1S/C9H7NO2.C9H7NO.C8H6FN.C8H7NO/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;11-6-7-1-2-8-3-4-10-9(8)5-7;9-7-2-1-6-3-4-10-8(6)5-7;10-7-2-1-6-3-4-9-8(6)5-7/h1-5,10H,(H,11,12);1-6,10H;1-5,10H;1-5,9-10H
InChIKeyMZLKYQZLFACQSS-UHFFFAOYSA-N
XLogP8.03
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 58.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol with MolForge

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Related Compounds

3-[[4-[bis(6-hydroxy-1H-indol-3-yl)methyl]phenyl]-(6-hydroxy-1H-indol-3-yl)methyl]-1H-indol-6-ol
CID 57326887
US12281099, Example I-010
CID 154691120
3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
CID 155772313
6-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-1H-indole-4-carboxylic acid
CID 156878292
4-fluoro-6-methyl-1H-indole-3-carboxylic acid;2,2,2-trifluoro-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 157174849
dipotassium;2-(3-acetyl-6-hydroxyindol-1-yl)acetic acid;tert-butyl 2-(3-acetyl-6-hydroxyindol-1-yl)acetate;tert-butyl 2-(3-acetyl-6-methylindol-1-yl)acetate;tert-butyl 2-bromoacetate;deuterium monohydride;hydride;methane;6-methyl-1H-indole;1-(6-methyl-1H-indol-3-yl)ethanone;oxido formate;2,2,2-trifluoroacetaldehyde
CID 159059748
3-[(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
CID 161601281
3-[6-fluoro-2-[[1-(1H-indol-6-yl)ethylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 169792051
2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde
CID 170136350
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539654
4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539672
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
CID 170539693

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol?
The IUPAC name of 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol (CID 159716124) is 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol.
What is the SMILES notation for 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol?
The canonical SMILES for 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol is Fc1ccc2cc[nH]c2c1.O=C(O)c1ccc2cc[nH]c2c1.O=Cc1ccc2cc[nH]c2c1.Oc1ccc2cc[nH]c2c1.
What is the InChIKey of 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol?
The InChIKey is MZLKYQZLFACQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C9H7NO.C8H6FN.C8H7NO/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;11-6-7-1-2-8-3-4-10-9(8)5-7;9-7-2-1-6-3-4-10-8(6)5-7;10-7-2-1-6-3-4-9-8(6)5-7/h1-5,10H,(H,11,12);1-6,10H;1-5,10H;1-5,9-10H.
What are the key properties of 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol?
6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol has a molecular weight of 574.61 g/mol, XLogP of 8.03, 2 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1H-indole;1H-indole-6-carbaldehyde;1H-indole-6-carboxylic acid;1H-indol-6-ol is sourced from PubChem (CID 159716124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).