[5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid

C16H14ClN3O4S — CID 130302615

IUPAC[5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid
SMILESCc1[nH]c2ccc(Cl)cc2c1-c1cncc(S(=O)(=O)N(C)C(=O)O)c1
InChIInChI=1S/C16H14ClN3O4S/c1-9-15(13-6-11(17)3-4-14(13)19-9)10-5-12(8-18-7-10)25(23,24)20(2)16(21)22/h3-8,19H,1-2H3,(H,21,22)
InChIKeyCJWBAPLVVPPHMQ-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.49
Rot. Bonds3

About [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid

[5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid (PubChem CID 130302615) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid
PubChem CID130302615
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC Name[5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid
SMILESCc1[nH]c2ccc(Cl)cc2c1-c1cncc(S(=O)(=O)N(C)C(=O)O)c1
InChIInChI=1S/C16H14ClN3O4S/c1-9-15(13-6-11(17)3-4-14(13)19-9)10-5-12(8-18-7-10)25(23,24)20(2)16(21)22/h3-8,19H,1-2H3,(H,21,22)
InChIKeyCJWBAPLVVPPHMQ-UHFFFAOYSA-N
XLogP3.49
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide
CID 56944863
N-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-fluorobenzenesulfonamide
CID 56944956
N-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-fluorobenzenesulfonamide
CID 66800947
N-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 66803474
Substituted phenylsulfonyltryptamine, 11d
CID 23655289
Substituted phenylsulfonyltryptamine, 11f
CID 23655462
1-(2-Chloro-benzenesulfonyl)-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 44389003
N-(1-(1H-indol-3-yl)propan-2-yl)-2,4-dichlorobenzenesulfonamide
CID 3699263
N-(1-(1H-indol-3-yl)propan-2-yl)-3-chloro-2-methylbenzenesulfonamide
CID 10090072
N-(1-(1H-indol-3-yl)propan-2-yl)-2,6-dichlorobenzenesulfonamide
CID 10091351
1-(3-Chloro-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
CID 10270799
N-(1-(1H-indol-3-yl)propan-2-yl)-2-chloro-6-methylbenzenesulfonamide
CID 10473865

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid?
The IUPAC name of [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid (CID 130302615) is [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid.
What is the SMILES notation for [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid?
The canonical SMILES for [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid is Cc1[nH]c2ccc(Cl)cc2c1-c1cncc(S(=O)(=O)N(C)C(=O)O)c1.
What is the InChIKey of [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid?
The InChIKey is CJWBAPLVVPPHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-9-15(13-6-11(17)3-4-14(13)19-9)10-5-12(8-18-7-10)25(23,24)20(2)16(21)22/h3-8,19H,1-2H3,(H,21,22).
What are the key properties of [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid?
[5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid has a molecular weight of 379.83 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-methyl-1H-indol-3-yl)-3-pyridinyl]sulfonyl-methylcarbamic acid is sourced from PubChem (CID 130302615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).