2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

C23H22Cl2N2O2S — CID 44591516

IUPAC2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
SMILESO=C(O)CC1CCCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12
InChIInChI=1S/C23H22Cl2N2O2S/c24-16-6-5-15(12-17(16)25)30-23-21-18(10-13-3-4-13)26-8-7-19(21)27-9-1-2-14(22(23)27)11-20(28)29/h5-8,12-14H,1-4,9-11H2,(H,28,29)
InChIKeyITVGFKXNPHWUBR-UHFFFAOYSA-N
MW461.41 g/mol
LogP6.80
Rot. Bonds6

About 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (PubChem CID 44591516) has the molecular formula C23H22Cl2N2O2S and a molecular weight of 461.41 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
PubChem CID44591516
Molecular FormulaC23H22Cl2N2O2S
Molecular Weight461.41 g/mol
Exact Mass460.08
IUPAC Name2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
SMILESO=C(O)CC1CCCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12
InChIInChI=1S/C23H22Cl2N2O2S/c24-16-6-5-15(12-17(16)25)30-23-21-18(10-13-3-4-13)26-8-7-19(21)27-9-1-2-14(22(23)27)11-20(28)29/h5-8,12-14H,1-4,9-11H2,(H,28,29)
InChIKeyITVGFKXNPHWUBR-UHFFFAOYSA-N
XLogP6.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The IUPAC name of 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid (CID 44591516) is 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is O=C(O)CC1CCCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(CC3CC3)nccc12.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
The InChIKey is ITVGFKXNPHWUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2S/c24-16-6-5-15(12-17(16)25)30-23-21-18(10-13-3-4-13)26-8-7-19(21)27-9-1-2-14(22(23)27)11-20(28)29/h5-8,12-14H,1-4,9-11H2,(H,28,29).
What are the key properties of 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid?
2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid has a molecular weight of 461.41 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-10-(3,4-dichlorophenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid is sourced from PubChem (CID 44591516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).