methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride

C19H26ClN3O3 — CID 71676818

IUPACmethyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1.Cl
InChIInChI=1S/C19H25N3O3.ClH/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;/h4-7,11,15-16,20-21H,8-10H2,1-3H3,(H,22,23);1H/t15-,16+;/m1./s1
InChIKeyUOLTXEHGFZXQDV-RCPFAERMSA-N
MW379.89 g/mol
LogP2.31
Rot. Bonds5

About methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride

methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride (PubChem CID 71676818) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
PubChem CID71676818
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Namemethyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1.Cl
InChIInChI=1S/C19H25N3O3.ClH/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;/h4-7,11,15-16,20-21H,8-10H2,1-3H3,(H,22,23);1H/t15-,16+;/m1./s1
InChIKeyUOLTXEHGFZXQDV-RCPFAERMSA-N
XLogP2.31
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride?
The IUPAC name of methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride (CID 71676818) is methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride is COC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1.Cl.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride?
The InChIKey is UOLTXEHGFZXQDV-RCPFAERMSA-N. The full InChI is InChI=1S/C19H25N3O3.ClH/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;/h4-7,11,15-16,20-21H,8-10H2,1-3H3,(H,22,23);1H/t15-,16+;/m1./s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride?
methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate;hydrochloride is sourced from PubChem (CID 71676818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).