[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate

C29H38N4O2 — CID 53373290

IUPAC[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate
SMILESCc1cc(CC(C)(OC(=O)C(N)C(C)C)c2cccnc2)c2c(c1)c1c(n2C)CCN2CCCC12
InChIInChI=1S/C29H38N4O2/c1-18(2)26(30)28(34)35-29(4,21-8-6-11-31-17-21)16-20-14-19(3)15-22-25-23(32(5)27(20)22)10-13-33-12-7-9-24(25)33/h6,8,11,14-15,17-18,24,26H,7,9-10,12-13,16,30H2,1-5H3
InChIKeyVVWOERQYAOXGTE-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.56
Rot. Bonds6

About [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate

[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate (PubChem CID 53373290) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate
PubChem CID53373290
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate
SMILESCc1cc(CC(C)(OC(=O)C(N)C(C)C)c2cccnc2)c2c(c1)c1c(n2C)CCN2CCCC12
InChIInChI=1S/C29H38N4O2/c1-18(2)26(30)28(34)35-29(4,21-8-6-11-31-17-21)16-20-14-19(3)15-22-25-23(32(5)27(20)22)10-13-33-12-7-9-24(25)33/h6,8,11,14-15,17-18,24,26H,7,9-10,12-13,16,30H2,1-5H3
InChIKeyVVWOERQYAOXGTE-UHFFFAOYSA-N
XLogP4.56
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate (CID 53373290) is [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate is Cc1cc(CC(C)(OC(=O)C(N)C(C)C)c2cccnc2)c2c(c1)c1c(n2C)CCN2CCCC12.
What is the InChIKey of [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate?
The InChIKey is VVWOERQYAOXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-18(2)26(30)28(34)35-29(4,21-8-6-11-31-17-21)16-20-14-19(3)15-22-25-23(32(5)27(20)22)10-13-33-12-7-9-24(25)33/h6,8,11,14-15,17-18,24,26H,7,9-10,12-13,16,30H2,1-5H3.
What are the key properties of [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate?
[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate has a molecular weight of 474.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 53373290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).