2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid

C44H42Cl2N4O10S2 — CID 87650874

IUPAC2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCCn2c1c(C(=O)c1ccc(Cl)cc1)c1c(S(C)(=O)=O)ccnc12.CS(=O)(=O)c1ccnc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C23H23ClN2O5S.C21H19ClN2O5S/c1-3-15(23(28)29)16-5-4-12-26-20(16)19(21(27)13-6-8-14(24)9-7-13)18-17(32(2,30)31)10-11-25-22(18)26;1-30(28,29)15-8-9-23-21-17(15)18(20(27)12-4-6-14(22)7-5-12)19-13(11-16(25)26)3-2-10-24(19)21/h6-11,15-16H,3-5,12H2,1-2H3,(H,28,29);4-9,13H,2-3,10-11H2,1H3,(H,25,26)
InChIKeySIVKOXORSZPKEQ-UHFFFAOYSA-N
MW921.88 g/mol
LogP7.99
Rot. Bonds11

About 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid

2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid (PubChem CID 87650874) has the molecular formula C44H42Cl2N4O10S2 and a molecular weight of 921.88 g/mol. Its IUPAC name is 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid
PubChem CID87650874
Molecular FormulaC44H42Cl2N4O10S2
Molecular Weight921.88 g/mol
Exact Mass920.17
IUPAC Name2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCCn2c1c(C(=O)c1ccc(Cl)cc1)c1c(S(C)(=O)=O)ccnc12.CS(=O)(=O)c1ccnc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C23H23ClN2O5S.C21H19ClN2O5S/c1-3-15(23(28)29)16-5-4-12-26-20(16)19(21(27)13-6-8-14(24)9-7-13)18-17(32(2,30)31)10-11-25-22(18)26;1-30(28,29)15-8-9-23-21-17(15)18(20(27)12-4-6-14(22)7-5-12)19-13(11-16(25)26)3-2-10-24(19)21/h6-11,15-16H,3-5,12H2,1-2H3,(H,28,29);4-9,13H,2-3,10-11H2,1H3,(H,25,26)
InChIKeySIVKOXORSZPKEQ-UHFFFAOYSA-N
XLogP7.99
TPSA212.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.88
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid?
The IUPAC name of 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid (CID 87650874) is 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid.
What is the SMILES notation for 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid?
The canonical SMILES for 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid is CCC(C(=O)O)C1CCCn2c1c(C(=O)c1ccc(Cl)cc1)c1c(S(C)(=O)=O)ccnc12.CS(=O)(=O)c1ccnc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid?
The InChIKey is SIVKOXORSZPKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S.C21H19ClN2O5S/c1-3-15(23(28)29)16-5-4-12-26-20(16)19(21(27)13-6-8-14(24)9-7-13)18-17(32(2,30)31)10-11-25-22(18)26;1-30(28,29)15-8-9-23-21-17(15)18(20(27)12-4-6-14(22)7-5-12)19-13(11-16(25)26)3-2-10-24(19)21/h6-11,15-16H,3-5,12H2,1-2H3,(H,28,29);4-9,13H,2-3,10-11H2,1H3,(H,25,26).
What are the key properties of 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid?
2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid has a molecular weight of 921.88 g/mol, XLogP of 7.99, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid;2-[5-(4-chlorobenzoyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]butanoic acid is sourced from PubChem (CID 87650874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).