methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

C30H40N4O3 — CID 10413809

IUPACmethyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(C(C)CC(C)c2ccccc2)N1
InChIInChI=1S/C30H40N4O3/c1-19(21-11-5-4-6-12-21)17-20(2)27-28-23(22-13-7-8-14-24(22)32-28)18-26(33-27)29(35)34-25(30(36)37-3)15-9-10-16-31/h4-8,11-14,19-20,25-27,32-33H,9-10,15-18,31H2,1-3H3,(H,34,35)
InChIKeyDITRHPXYIYYFMY-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.34
Rot. Bonds11

About methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate

methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (PubChem CID 10413809) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
PubChem CID10413809
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Namemethyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(C(C)CC(C)c2ccccc2)N1
InChIInChI=1S/C30H40N4O3/c1-19(21-11-5-4-6-12-21)17-20(2)27-28-23(22-13-7-8-14-24(22)32-28)18-26(33-27)29(35)34-25(30(36)37-3)15-9-10-16-31/h4-8,11-14,19-20,25-27,32-33H,9-10,15-18,31H2,1-3H3,(H,34,35)
InChIKeyDITRHPXYIYYFMY-UHFFFAOYSA-N
XLogP4.34
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate (CID 10413809) is methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is COC(=O)C(CCCCN)NC(=O)C1Cc2c([nH]c3ccccc23)C(C(C)CC(C)c2ccccc2)N1.
What is the InChIKey of methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
The InChIKey is DITRHPXYIYYFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-19(21-11-5-4-6-12-21)17-20(2)27-28-23(22-13-7-8-14-24(22)32-28)18-26(33-27)29(35)34-25(30(36)37-3)15-9-10-16-31/h4-8,11-14,19-20,25-27,32-33H,9-10,15-18,31H2,1-3H3,(H,34,35).
What are the key properties of methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate?
methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate has a molecular weight of 504.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 10413809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).