tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate

C91H90Cl5N5O16S3 — CID 163621683

IUPACtris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2[nH]1.COC(=O)C1CCc2cc3cc(Cl)ccc3n2C1.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2
InChIInChI=1S/3C22H22ClNO4S.C14H14ClNO2.C11H10ClNO2/c3*1-13-9-17(29(2,27)28)6-3-14(13)10-18-19-11-16(23)5-8-21(19)24-12-15(22(25)26)4-7-20(18)24;1-18-14(17)9-2-4-12-7-10-6-11(15)3-5-13(10)16(12)8-9;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3*3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3,(H,25,26);3,5-7,9H,2,4,8H2,1H3;3-6,13H,2H2,1H3
InChIKeyHOQMVUDGNVHZFG-UHFFFAOYSA-N
MW1783.21 g/mol
LogP18.76
Rot. Bonds15

About tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate

tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate (PubChem CID 163621683) has the molecular formula C91H90Cl5N5O16S3 and a molecular weight of 1783.21 g/mol. Its IUPAC name is tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate.

Molecular Properties

Compound Nametris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate
PubChem CID163621683
Molecular FormulaC91H90Cl5N5O16S3
Molecular Weight1783.21 g/mol
Exact Mass1779.40
IUPAC Nametris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate
SMILESCCOC(=O)c1cc2cc(Cl)ccc2[nH]1.COC(=O)C1CCc2cc3cc(Cl)ccc3n2C1.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2
InChIInChI=1S/3C22H22ClNO4S.C14H14ClNO2.C11H10ClNO2/c3*1-13-9-17(29(2,27)28)6-3-14(13)10-18-19-11-16(23)5-8-21(19)24-12-15(22(25)26)4-7-20(18)24;1-18-14(17)9-2-4-12-7-10-6-11(15)3-5-13(10)16(12)8-9;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3*3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3,(H,25,26);3,5-7,9H,2,4,8H2,1H3;3-6,13H,2H2,1H3
InChIKeyHOQMVUDGNVHZFG-UHFFFAOYSA-N
XLogP18.76
TPSA302.43 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001783.21
LogP ≤ 518.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate?
The IUPAC name of tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate (CID 163621683) is tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate.
What is the SMILES notation for tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate?
The canonical SMILES for tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate is CCOC(=O)c1cc2cc(Cl)ccc2[nH]1.COC(=O)C1CCc2cc3cc(Cl)ccc3n2C1.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2.Cc1cc(S(C)(=O)=O)ccc1Cc1c2n(c3ccc(Cl)cc13)CC(C(=O)O)CC2.
What is the InChIKey of tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate?
The InChIKey is HOQMVUDGNVHZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H22ClNO4S.C14H14ClNO2.C11H10ClNO2/c3*1-13-9-17(29(2,27)28)6-3-14(13)10-18-19-11-16(23)5-8-21(19)24-12-15(22(25)26)4-7-20(18)24;1-18-14(17)9-2-4-12-7-10-6-11(15)3-5-13(10)16(12)8-9;1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3*3,5-6,8-9,11,15H,4,7,10,12H2,1-2H3,(H,25,26);3,5-7,9H,2,4,8H2,1H3;3-6,13H,2H2,1H3.
What are the key properties of tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate?
tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate has a molecular weight of 1783.21 g/mol, XLogP of 18.76, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-chloro-10-[(2-methyl-4-methylsulfonylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylic acid);ethyl 5-chloro-1H-indole-2-carboxylate;methyl 2-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indole-7-carboxylate is sourced from PubChem (CID 163621683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).