2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C24H23N3O4S — CID 6235846

IUPAC2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(-c2nc(C(=O)NC(CCSC)C(=O)O)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C24H23N3O4S/c1-31-15-7-5-6-14(12-15)21-22-17(16-8-3-4-9-18(16)25-22)13-20(26-21)23(28)27-19(24(29)30)10-11-32-2/h3-9,12-13,19,25H,10-11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDDRMAJYOGFCEKO-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.33
Rot. Bonds8

About 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 6235846) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID6235846
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(-c2nc(C(=O)NC(CCSC)C(=O)O)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C24H23N3O4S/c1-31-15-7-5-6-14(12-15)21-22-17(16-8-3-4-9-18(16)25-22)13-20(26-21)23(28)27-19(24(29)30)10-11-32-2/h3-9,12-13,19,25H,10-11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDDRMAJYOGFCEKO-UHFFFAOYSA-N
XLogP4.33
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 6235846) is 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is COc1cccc(-c2nc(C(=O)NC(CCSC)C(=O)O)cc3c2[nH]c2ccccc23)c1.
What is the InChIKey of 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DDRMAJYOGFCEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-31-15-7-5-6-14(12-15)21-22-17(16-8-3-4-9-18(16)25-22)13-20(26-21)23(28)27-19(24(29)30)10-11-32-2/h3-9,12-13,19,25H,10-11H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 449.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6235846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).