(4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

C29H30ClN3O6S — CID 70650751

IUPAC(4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H30ClN3O6S/c1-37-21-5-7-22(8-6-21)39-29(34)33-13-12-24-25-18-20(30)4-11-26(25)31-27(24)28(33)19-2-9-23(10-3-19)40(35,36)32-14-16-38-17-15-32/h2-3,5-11,18,20,28,31H,4,12-17H2,1H3
InChIKeyHAKJOMNGSFPJDQ-UHFFFAOYSA-N
MW584.09 g/mol
LogP2.76
Rot. Bonds5

About (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate

(4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 70650751) has the molecular formula C29H30ClN3O6S and a molecular weight of 584.09 g/mol. Its IUPAC name is (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID70650751
Molecular FormulaC29H30ClN3O6S
Molecular Weight584.09 g/mol
Exact Mass583.15
IUPAC Name(4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate
SMILESCOc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H30ClN3O6S/c1-37-21-5-7-22(8-6-21)39-29(34)33-13-12-24-25-18-20(30)4-11-26(25)31-27(24)28(33)19-2-9-23(10-3-19)40(35,36)32-14-16-38-17-15-32/h2-3,5-11,18,20,28,31H,4,12-17H2,1H3
InChIKeyHAKJOMNGSFPJDQ-UHFFFAOYSA-N
XLogP2.76
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.09
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate (CID 70650751) is (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is COc1ccc(OC(=O)N2CCc3c([nH]c4c3=CC(Cl)CC=4)C2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is HAKJOMNGSFPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O6S/c1-37-21-5-7-22(8-6-21)39-29(34)33-13-12-24-25-18-20(30)4-11-26(25)31-27(24)28(33)19-2-9-23(10-3-19)40(35,36)32-14-16-38-17-15-32/h2-3,5-11,18,20,28,31H,4,12-17H2,1H3.
What are the key properties of (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate?
(4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 584.09 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 6-chloro-1-(4-morpholin-4-ylsulfonylphenyl)-1,3,4,6,7,9-hexahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 70650751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).