5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid

C20H20N2O3S — CID 142756822

IUPAC5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(CN3CCOCC3)cc2c1Sc1ccccc1
InChIInChI=1S/C20H20N2O3S/c23-20(24)18-19(26-15-4-2-1-3-5-15)16-12-14(6-7-17(16)21-18)13-22-8-10-25-11-9-22/h1-7,12,21H,8-11,13H2,(H,23,24)
InChIKeyJUWVIUNCZQRTGL-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.85
Rot. Bonds5

About 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid

5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid (PubChem CID 142756822) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid
PubChem CID142756822
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(CN3CCOCC3)cc2c1Sc1ccccc1
InChIInChI=1S/C20H20N2O3S/c23-20(24)18-19(26-15-4-2-1-3-5-15)16-12-14(6-7-17(16)21-18)13-22-8-10-25-11-9-22/h1-7,12,21H,8-11,13H2,(H,23,24)
InChIKeyJUWVIUNCZQRTGL-UHFFFAOYSA-N
XLogP3.85
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-3-phenylsulfanyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 86224609
[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174622
[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 87296539
N-[2-[2-[4-(morpholin-4-ylmethyl)phenyl]-9H-pyrido[2,3-b]indol-6-yl]ethyl]benzamide
CID 66766243
2-hydroxy-4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
CID 69296468
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
CID 59303659
CID 59303659
7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 10418954
3-[3-(morpholin-4-ylmethyl)phenyl]-1H-indazole-5-carboxylic acid
CID 39219781
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
5-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxylic acid
CID 56716837
N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(phenylsulfanylmethyl)cinnoline-3-carboxamide
CID 10165572

Frequently Asked Questions

What is the IUPAC name of 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid (CID 142756822) is 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(CN3CCOCC3)cc2c1Sc1ccccc1.
What is the InChIKey of 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The InChIKey is JUWVIUNCZQRTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-20(24)18-19(26-15-4-2-1-3-5-15)16-12-14(6-7-17(16)21-18)13-22-8-10-25-11-9-22/h1-7,12,21H,8-11,13H2,(H,23,24).
What are the key properties of 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(morpholin-4-ylmethyl)-3-phenylsulfanyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 142756822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).