1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid

C17H16ClN5O4S — CID 56682307

IUPAC1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(N3CCNS3(=O)=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C17H16ClN5O4S/c18-11-1-2-13-12(8-11)15(23-6-5-21-28(23,26)27)16(17(24)25)22(13)9-10-3-4-20-14(19)7-10/h1-4,7-8,21H,5-6,9H2,(H2,19,20)(H,24,25)
InChIKeyDCSMSLCJXCYHQQ-UHFFFAOYSA-N
MW421.87 g/mol
LogP1.67
Rot. Bonds4

About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid (PubChem CID 56682307) has the molecular formula C17H16ClN5O4S and a molecular weight of 421.87 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid
PubChem CID56682307
Molecular FormulaC17H16ClN5O4S
Molecular Weight421.87 g/mol
Exact Mass421.06
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(N3CCNS3(=O)=O)c3cc(Cl)ccc32)ccn1
InChIInChI=1S/C17H16ClN5O4S/c18-11-1-2-13-12(8-11)15(23-6-5-21-28(23,26)27)16(17(24)25)22(13)9-10-3-4-20-14(19)7-10/h1-4,7-8,21H,5-6,9H2,(H2,19,20)(H,24,25)
InChIKeyDCSMSLCJXCYHQQ-UHFFFAOYSA-N
XLogP1.67
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-methylsulfonylindole-2-carboxamide;tert-butyl N-[4-[[5-chloro-3-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-(methylsulfonylcarbamoyl)indol-1-yl]methyl]-2-pyridinyl]carbamate;methane
CID 160894646
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carbonitrile
CID 57399418
5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 159208922
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-(4-fluoro-2-methylphenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 57401092
1-[(2-amino-4-pyridinyl)methyl]-N-[3-[bis(methylsulfonyl)amino]phenyl]sulfonyl-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 25225831
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 143773629
3,5-dichloro-N-(diaminomethylidene)-1-(pyridin-4-ylmethyl)indole-2-carboxamide;dihydrochloride
CID 22362579
5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 158753406
5-amino-3-[(4-chlorophenyl)methyl]-2-oxo-1H-imidazole-4-carboxylic acid
CID 82487412
N-[[1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(2-oxo-1H-pyridin-3-yl)indol-2-yl]methyl]methanesulfonamide
CID 57399419
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 139931360
1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid
CID 58331553

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid (CID 56682307) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(N3CCNS3(=O)=O)c3cc(Cl)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid?
The InChIKey is DCSMSLCJXCYHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4S/c18-11-1-2-13-12(8-11)15(23-6-5-21-28(23,26)27)16(17(24)25)22(13)9-10-3-4-20-14(19)7-10/h1-4,7-8,21H,5-6,9H2,(H2,19,20)(H,24,25).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid has a molecular weight of 421.87 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56682307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).