1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

C20H19N3O5 — CID 71578886

IUPAC1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C20H19N3O5/c24-17(23-9-3-6-16(23)20(27)28)8-7-14-18-12(10-15(21-14)19(25)26)11-4-1-2-5-13(11)22-18/h1-2,4-5,10,16,22H,3,6-9H2,(H,25,26)(H,27,28)/t16-/m0/s1
InChIKeyVSQKKTIEHWELDM-INIZCTEOSA-N
MW381.39 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 71578886) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID71578886
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3ccccc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C20H19N3O5/c24-17(23-9-3-6-16(23)20(27)28)8-7-14-18-12(10-15(21-14)19(25)26)11-4-1-2-5-13(11)22-18/h1-2,4-5,10,16,22H,3,6-9H2,(H,25,26)(H,27,28)/t16-/m0/s1
InChIKeyVSQKKTIEHWELDM-INIZCTEOSA-N
XLogP2.42
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 71578886) is 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3ccccc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1.
What is the InChIKey of 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VSQKKTIEHWELDM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-17(23-9-3-6-16(23)20(27)28)8-7-14-18-12(10-15(21-14)19(25)26)11-4-1-2-5-13(11)22-18/h1-2,4-5,10,16,22H,3,6-9H2,(H,25,26)(H,27,28)/t16-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 71578886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).