2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid

C20H23ClN4O4S — CID 66859972

IUPAC2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid
SMILESCc1nn(C)c(-n2ccc3ccc(Cl)cc32)c1CCS(=O)(=O)N(CC1CC1)C(=O)O
InChIInChI=1S/C20H23ClN4O4S/c1-13-17(8-10-30(28,29)25(20(26)27)12-14-3-4-14)19(23(2)22-13)24-9-7-15-5-6-16(21)11-18(15)24/h5-7,9,11,14H,3-4,8,10,12H2,1-2H3,(H,26,27)
InChIKeyJHNOATPMNHZEMT-UHFFFAOYSA-N
MW450.95 g/mol
LogP3.59
Rot. Bonds7

About 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid

2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid (PubChem CID 66859972) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid.

Molecular Properties

Compound Name2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid
PubChem CID66859972
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Name2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid
SMILESCc1nn(C)c(-n2ccc3ccc(Cl)cc32)c1CCS(=O)(=O)N(CC1CC1)C(=O)O
InChIInChI=1S/C20H23ClN4O4S/c1-13-17(8-10-30(28,29)25(20(26)27)12-14-3-4-14)19(23(2)22-13)24-9-7-15-5-6-16(21)11-18(15)24/h5-7,9,11,14H,3-4,8,10,12H2,1-2H3,(H,26,27)
InChIKeyJHNOATPMNHZEMT-UHFFFAOYSA-N
XLogP3.59
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid?
The IUPAC name of 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid (CID 66859972) is 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid.
What is the SMILES notation for 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid?
The canonical SMILES for 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid is Cc1nn(C)c(-n2ccc3ccc(Cl)cc32)c1CCS(=O)(=O)N(CC1CC1)C(=O)O.
What is the InChIKey of 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid?
The InChIKey is JHNOATPMNHZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-13-17(8-10-30(28,29)25(20(26)27)12-14-3-4-14)19(23(2)22-13)24-9-7-15-5-6-16(21)11-18(15)24/h5-7,9,11,14H,3-4,8,10,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid?
2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid has a molecular weight of 450.95 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid is sourced from PubChem (CID 66859972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).