trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid

C15H15NO3 — CID 71567448

IUPACtrans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1cn(CC[C@@H]2C[C@@H]2C(=O)O)c2ccccc12
InChIInChI=1S/C15H15NO3/c17-9-11-8-16(14-4-2-1-3-12(11)14)6-5-10-7-13(10)15(18)19/h1-4,8-10,13H,5-7H2,(H,18,19)/t10-,13+/m1/s1
InChIKeyNDKOZQKEVMCRHU-MFKMUULPSA-N
MW257.29 g/mol
LogP2.56
Rot. Bonds5

About trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 71567448) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID71567448
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nametrans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid
SMILESO=Cc1cn(CC[C@@H]2C[C@@H]2C(=O)O)c2ccccc12
InChIInChI=1S/C15H15NO3/c17-9-11-8-16(14-4-2-1-3-12(11)14)6-5-10-7-13(10)15(18)19/h1-4,8-10,13H,5-7H2,(H,18,19)/t10-,13+/m1/s1
InChIKeyNDKOZQKEVMCRHU-MFKMUULPSA-N
XLogP2.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-formylindol-1-yl)acetate
CID 3544186
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
CID 79227626
1-(2-morpholin-3-ylethyl)indole-3-carbaldehyde
CID 175600231
1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 820162
1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde
CID 82164226
1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234
1-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropyl]indole-3-carbaldehyde
CID 7372032
2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid (CID 71567448) is trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid is O=Cc1cn(CC[C@@H]2C[C@@H]2C(=O)O)c2ccccc12.
What is the InChIKey of trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is NDKOZQKEVMCRHU-MFKMUULPSA-N. The full InChI is InChI=1S/C15H15NO3/c17-9-11-8-16(14-4-2-1-3-12(11)14)6-5-10-7-13(10)15(18)19/h1-4,8-10,13H,5-7H2,(H,18,19)/t10-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71567448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).