methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate

C19H21N3O3 — CID 3082576

IUPACmethyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyCTOFLACLODXZBA-INIZCTEOSA-N
MW339.40 g/mol
LogP3.03
Rot. Bonds5

About methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate

methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate (PubChem CID 3082576) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
PubChem CID3082576
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyCTOFLACLODXZBA-INIZCTEOSA-N
XLogP3.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate (CID 3082576) is methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
The InChIKey is CTOFLACLODXZBA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate?
methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate has a molecular weight of 339.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate is sourced from PubChem (CID 3082576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).