2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid

C21H20N2O3 — CID 163423454

IUPAC2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(CCc1ccccc1)NC1(C(=O)O)CC1c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O3/c24-19(11-10-14-6-2-1-3-7-14)23-21(20(25)26)12-17(21)16-13-22-18-9-5-4-8-15(16)18/h1-9,13,17,22H,10-12H2,(H,23,24)(H,25,26)
InChIKeyAKLXBQOKLMVDHW-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.23
Rot. Bonds6

About 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid

2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid (PubChem CID 163423454) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid
PubChem CID163423454
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(CCc1ccccc1)NC1(C(=O)O)CC1c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N2O3/c24-19(11-10-14-6-2-1-3-7-14)23-21(20(25)26)12-17(21)16-13-22-18-9-5-4-8-15(16)18/h1-9,13,17,22H,10-12H2,(H,23,24)(H,25,26)
InChIKeyAKLXBQOKLMVDHW-UHFFFAOYSA-N
XLogP3.23
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 129368450
1-[3-(1H-indol-3-yl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450806
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
2-[3-(1H-indol-3-yl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120546197
1-[3-(1H-indol-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylic acid
CID 166224769
1-amino-2-(1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 91316564
N-[(1S)-1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 7689156
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
N-[1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 4810855
N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 23938574
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1303674
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-pyridin-4-ylpropanamide
CID 72703895

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid (CID 163423454) is 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid is O=C(CCc1ccccc1)NC1(C(=O)O)CC1c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid?
The InChIKey is AKLXBQOKLMVDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-19(11-10-14-6-2-1-3-7-14)23-21(20(25)26)12-17(21)16-13-22-18-9-5-4-8-15(16)18/h1-9,13,17,22H,10-12H2,(H,23,24)(H,25,26).
What are the key properties of 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid?
2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-(3-phenylpropanoylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163423454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).