3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid

C18H20ClNO3S — CID 142993214

IUPAC3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid
SMILESC[C@H]1C=CC(S(=O)n2cc(CCC(=O)O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H20ClNO3S/c1-12-2-6-15(7-3-12)24(23)20-11-13(4-9-18(21)22)16-10-14(19)5-8-17(16)20/h2,5-6,8,10-12,15H,3-4,7,9H2,1H3,(H,21,22)/t12-,15?,24?/m0/s1
InChIKeyCCJZIPLSENIAND-KBOURIPUSA-N
MW365.88 g/mol
LogP4.18
Rot. Bonds5

About 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid

3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid (PubChem CID 142993214) has the molecular formula C18H20ClNO3S and a molecular weight of 365.88 g/mol. Its IUPAC name is 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid
PubChem CID142993214
Molecular FormulaC18H20ClNO3S
Molecular Weight365.88 g/mol
Exact Mass365.09
IUPAC Name3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid
SMILESC[C@H]1C=CC(S(=O)n2cc(CCC(=O)O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C18H20ClNO3S/c1-12-2-6-15(7-3-12)24(23)20-11-13(4-9-18(21)22)16-10-14(19)5-8-17(16)20/h2,5-6,8,10-12,15H,3-4,7,9H2,1H3,(H,21,22)/t12-,15?,24?/m0/s1
InChIKeyCCJZIPLSENIAND-KBOURIPUSA-N
XLogP4.18
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid (CID 142993214) is 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid is C[C@H]1C=CC(S(=O)n2cc(CCC(=O)O)c3cc(Cl)ccc32)CC1.
What is the InChIKey of 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid?
The InChIKey is CCJZIPLSENIAND-KBOURIPUSA-N. The full InChI is InChI=1S/C18H20ClNO3S/c1-12-2-6-15(7-3-12)24(23)20-11-13(4-9-18(21)22)16-10-14(19)5-8-17(16)20/h2,5-6,8,10-12,15H,3-4,7,9H2,1H3,(H,21,22)/t12-,15?,24?/m0/s1.
What are the key properties of 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid?
3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid has a molecular weight of 365.88 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[(4R)-4-methylcyclohex-2-en-1-yl]sulfinylindol-3-yl]propanoic acid is sourced from PubChem (CID 142993214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).