3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid

C19H22N4O4S — CID 18926537

IUPAC3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
SMILESCN(C)S(=O)(=O)Nc1ccc2c(c1)c(Cc1cccnc1)cn2CCC(=O)O
InChIInChI=1S/C19H22N4O4S/c1-22(2)28(26,27)21-16-5-6-18-17(11-16)15(10-14-4-3-8-20-12-14)13-23(18)9-7-19(24)25/h3-6,8,11-13,21H,7,9-10H2,1-2H3,(H,24,25)
InChIKeyKIISZWQMSNZJQS-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.32
Rot. Bonds8

About 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid

3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid (PubChem CID 18926537) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
PubChem CID18926537
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
SMILESCN(C)S(=O)(=O)Nc1ccc2c(c1)c(Cc1cccnc1)cn2CCC(=O)O
InChIInChI=1S/C19H22N4O4S/c1-22(2)28(26,27)21-16-5-6-18-17(11-16)15(10-14-4-3-8-20-12-14)13-23(18)9-7-19(24)25/h3-6,8,11-13,21H,7,9-10H2,1-2H3,(H,24,25)
InChIKeyKIISZWQMSNZJQS-UHFFFAOYSA-N
XLogP2.32
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
CID 67630739
(E)-3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]prop-2-enoate
CID 18926531
tert-butyl 3-[1-(3-methoxy-3-oxopropyl)-3-(pyridin-3-ylmethyl)indol-5-yl]propanoate
CID 18926564
3-[[4-(dimethylsulfamoylamino)anilino]methyl]pyridine
CID 112983066
3-[5-[2-(dimethylsulfamoylamino)ethyl]-3-(pyridin-3-ylmethyl)-1H-indol-2-yl]propanoic acid
CID 67619114
2-[3-[(pyridin-3-ylmethylamino)methyl]indol-1-yl]acetic acid
CID 102535946
CID 66868100
CID 66868100
2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid
CID 130299911
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
N-[2-(dimethylamino)ethyl]-2-(1-ethylindol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46966320
3-[3-[2-[(4-chlorophenyl)sulfonyl-methylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10576417
3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
CID 83971027

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid (CID 18926537) is 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid is CN(C)S(=O)(=O)Nc1ccc2c(c1)c(Cc1cccnc1)cn2CCC(=O)O.
What is the InChIKey of 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
The InChIKey is KIISZWQMSNZJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-22(2)28(26,27)21-16-5-6-18-17(11-16)15(10-14-4-3-8-20-12-14)13-23(18)9-7-19(24)25/h3-6,8,11-13,21H,7,9-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid?
3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid has a molecular weight of 402.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid is sourced from PubChem (CID 18926537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).