3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid

C20H22N2O5S — CID 174918377

IUPAC3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(C)c1cccc2c(-c3ccc(C(C)(N)OS(=O)O)cc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C20H22N2O5S/c1-11(2)14-5-4-6-15-16(18(19(23)24)22-17(14)15)12-7-9-13(10-8-12)20(3,21)27-28(25)26/h4-11,22H,21H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyBUDGZSYLPDONFR-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.94
Rot. Bonds6

About 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid

3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 174918377) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID174918377
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(C)c1cccc2c(-c3ccc(C(C)(N)OS(=O)O)cc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C20H22N2O5S/c1-11(2)14-5-4-6-15-16(18(19(23)24)22-17(14)15)12-7-9-13(10-8-12)20(3,21)27-28(25)26/h4-11,22H,21H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyBUDGZSYLPDONFR-UHFFFAOYSA-N
XLogP3.94
TPSA125.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid (CID 174918377) is 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid is CC(C)c1cccc2c(-c3ccc(C(C)(N)OS(=O)O)cc3)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is BUDGZSYLPDONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-11(2)14-5-4-6-15-16(18(19(23)24)22-17(14)15)12-7-9-13(10-8-12)20(3,21)27-28(25)26/h4-11,22H,21H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-1-sulfinooxyethyl)phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 174918377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).