2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C19H22N4O4S — CID 53325912

IUPAC2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C19H22N4O4S/c1-21-12-14(10-20-21)28(26,27)22(2)13-7-8-18-16(9-19(24)25)15-5-3-4-6-17(15)23(18)11-13/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyYBRCCTKNDQHCPN-CYBMUJFWSA-N
MW402.48 g/mol
LogP1.64
Rot. Bonds5

About 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 53325912) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID53325912
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C19H22N4O4S/c1-21-12-14(10-20-21)28(26,27)22(2)13-7-8-18-16(9-19(24)25)15-5-3-4-6-17(15)23(18)11-13/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyYBRCCTKNDQHCPN-CYBMUJFWSA-N
XLogP1.64
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 53325912) is 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is YBRCCTKNDQHCPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-21-12-14(10-20-21)28(26,27)22(2)13-7-8-18-16(9-19(24)25)15-5-3-4-6-17(15)23(18)11-13/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 402.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[methyl-(1-methylpyrazol-4-yl)sulfonylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 53325912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).