2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane

C20H19Cl3N2O4S — CID 158739734

IUPAC2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2Cl)cc2c(Cl)c(Cl)ccc21.S
InChIInChI=1S/C20H17Cl3N2O4.H2S/c1-25-16-5-4-13(21)19(23)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)22)7-18(27)28;/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28);1H2/t15-;/m1./s1
InChIKeyIMDFWJICIGSERH-XFULWGLBSA-N
MW489.81 g/mol
LogP4.34
Rot. Bonds6

About 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane

2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane (PubChem CID 158739734) has the molecular formula C20H19Cl3N2O4S and a molecular weight of 489.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane.

Molecular Properties

Compound Name2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
PubChem CID158739734
Molecular FormulaC20H19Cl3N2O4S
Molecular Weight489.81 g/mol
Exact Mass488.01
IUPAC Name2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane
SMILESCn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2Cl)cc2c(Cl)c(Cl)ccc21.S
InChIInChI=1S/C20H17Cl3N2O4.H2S/c1-25-16-5-4-13(21)19(23)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)22)7-18(27)28;/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28);1H2/t15-;/m1./s1
InChIKeyIMDFWJICIGSERH-XFULWGLBSA-N
XLogP4.34
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.81
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane?
The IUPAC name of 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane (CID 158739734) is 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane.
What is the SMILES notation for 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane?
The canonical SMILES for 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane is Cn1c(C(=O)N[C@H](CO)c2ccc(CC(=O)O)cc2Cl)cc2c(Cl)c(Cl)ccc21.S.
What is the InChIKey of 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane?
The InChIKey is IMDFWJICIGSERH-XFULWGLBSA-N. The full InChI is InChI=1S/C20H17Cl3N2O4.H2S/c1-25-16-5-4-13(21)19(23)12(16)8-17(25)20(29)24-15(9-26)11-3-2-10(6-14(11)22)7-18(27)28;/h2-6,8,15,26H,7,9H2,1H3,(H,24,29)(H,27,28);1H2/t15-;/m1./s1.
What are the key properties of 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane?
2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane has a molecular weight of 489.81 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]acetic acid;sulfane is sourced from PubChem (CID 158739734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).