1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid

C20H18Cl2N2O4S — CID 57087791

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid
SMILESO=C(O)c1c(S(=O)N2CCOCC2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N2O4S/c21-15-6-5-13(11-16(15)22)12-24-17-4-2-1-3-14(17)19(18(24)20(25)26)29(27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,25,26)
InChIKeyWRNKTNNNMSGSRQ-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.05
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid (PubChem CID 57087791) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid
PubChem CID57087791
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid
SMILESO=C(O)c1c(S(=O)N2CCOCC2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N2O4S/c21-15-6-5-13(11-16(15)22)12-24-17-4-2-1-3-14(17)19(18(24)20(25)26)29(27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,25,26)
InChIKeyWRNKTNNNMSGSRQ-UHFFFAOYSA-N
XLogP4.05
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 139931360
2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylethanone
CID 25031483
1-[(3,4-dichlorophenyl)methyl]-4-phenylindole-2-carboxylic acid
CID 22310972
O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate
CID 86759581
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate
CID 69355381
ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22603402
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one
CID 23856270
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
CID 161400733
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid (CID 57087791) is 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid is O=C(O)c1c(S(=O)N2CCOCC2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid?
The InChIKey is WRNKTNNNMSGSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c21-15-6-5-13(11-16(15)22)12-24-17-4-2-1-3-14(17)19(18(24)20(25)26)29(27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,25,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid has a molecular weight of 453.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid is sourced from PubChem (CID 57087791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).