cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

C18H22N2O4 — CID 129402592

IUPACcis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@@](NC(=O)c2ccc3[nH]ccc3c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22N2O4/c1-4-24-14-10-18(16(22)23,17(14,2)3)20-15(21)12-5-6-13-11(9-12)7-8-19-13/h5-9,14,19H,4,10H2,1-3H3,(H,20,21)(H,22,23)/t14-,18-/m1/s1
InChIKeyKIKVYHFULNTAAK-RDTXWAMCSA-N
MW330.38 g/mol
LogP2.56
Rot. Bonds5

About cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129402592) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID129402592
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namecis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@@](NC(=O)c2ccc3[nH]ccc3c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22N2O4/c1-4-24-14-10-18(16(22)23,17(14,2)3)20-15(21)12-5-6-13-11(9-12)7-8-19-13/h5-9,14,19H,4,10H2,1-3H3,(H,20,21)(H,22,23)/t14-,18-/m1/s1
InChIKeyKIKVYHFULNTAAK-RDTXWAMCSA-N
XLogP2.56
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129402592) is cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is CCO[C@@H]1C[C@@](NC(=O)c2ccc3[nH]ccc3c2)(C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is KIKVYHFULNTAAK-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-14-10-18(16(22)23,17(14,2)3)20-15(21)12-5-6-13-11(9-12)7-8-19-13/h5-9,14,19H,4,10H2,1-3H3,(H,20,21)(H,22,23)/t14-,18-/m1/s1.
What are the key properties of cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129402592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).