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

C27H34N4O2 — CID 53373425

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-aminopropanoate
SMILESCc1cc(CC(C)(OC(=O)C(C)N)c2cccnc2)c2c(c1)c1c(n2C)CCN2CCCC12
InChIInChI=1S/C27H34N4O2/c1-17-13-19(15-27(3,33-26(32)18(2)28)20-7-5-10-29-16-20)25-21(14-17)24-22(30(25)4)9-12-31-11-6-8-23(24)31/h5,7,10,13-14,16,18,23H,6,8-9,11-12,15,28H2,1-4H3
InChIKeyZKWKDYBGJYKWJY-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.92
Rot. Bonds5

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-aminopropanoate

[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate (PubChem CID 53373425) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 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-aminopropanoate.

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-aminopropanoate
PubChem CID53373425
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
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-aminopropanoate
SMILESCc1cc(CC(C)(OC(=O)C(C)N)c2cccnc2)c2c(c1)c1c(n2C)CCN2CCCC12
InChIInChI=1S/C27H34N4O2/c1-17-13-19(15-27(3,33-26(32)18(2)28)20-7-5-10-29-16-20)25-21(14-17)24-22(30(25)4)9-12-31-11-6-8-23(24)31/h5,7,10,13-14,16,18,23H,6,8-9,11-12,15,28H2,1-4H3
InChIKeyZKWKDYBGJYKWJY-UHFFFAOYSA-N
XLogP3.92
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.92
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-aminopropanoate 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-aminopropanoate?
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-aminopropanoate (CID 53373425) 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-aminopropanoate.
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-aminopropanoate?
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-aminopropanoate is Cc1cc(CC(C)(OC(=O)C(C)N)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-aminopropanoate?
The InChIKey is ZKWKDYBGJYKWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-17-13-19(15-27(3,33-26(32)18(2)28)20-7-5-10-29-16-20)25-21(14-17)24-22(30(25)4)9-12-31-11-6-8-23(24)31/h5,7,10,13-14,16,18,23H,6,8-9,11-12,15,28H2,1-4H3.
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-aminopropanoate?
[1-(7,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-yl] 2-aminopropanoate has a molecular weight of 446.60 g/mol, XLogP of 3.92, 5 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-aminopropanoate is sourced from PubChem (CID 53373425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).