prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate

C27H27N3O2 — CID 89048482

IUPACprop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate
SMILESC=C(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C27H27N3O2/c1-17(2)32-27(31)30-15-23(21-13-28-25-11-4-3-9-19(21)25)24(16-30)22-14-29-12-6-8-18-7-5-10-20(22)26(18)29/h3-5,7,9-11,13-14,23-24,28H,1,6,8,12,15-16H2,2H3/t23-,24-/m0/s1
InChIKeyIRKVOAXHLQTWFY-ZEQRLZLVSA-N
MW425.53 g/mol
LogP5.92
Rot. Bonds3

About prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate

prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 89048482) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate
PubChem CID89048482
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Nameprop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate
SMILESC=C(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C27H27N3O2/c1-17(2)32-27(31)30-15-23(21-13-28-25-11-4-3-9-19(21)25)24(16-30)22-14-29-12-6-8-18-7-5-10-20(22)26(18)29/h3-5,7,9-11,13-14,23-24,28H,1,6,8,12,15-16H2,2H3/t23-,24-/m0/s1
InChIKeyIRKVOAXHLQTWFY-ZEQRLZLVSA-N
XLogP5.92
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate (CID 89048482) is prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate is C=C(C)OC(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1.
What is the InChIKey of prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is IRKVOAXHLQTWFY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-17(2)32-27(31)30-15-23(21-13-28-25-11-4-3-9-19(21)25)24(16-30)22-14-29-12-6-8-18-7-5-10-20(22)26(18)29/h3-5,7,9-11,13-14,23-24,28H,1,6,8,12,15-16H2,2H3/t23-,24-/m0/s1.
What are the key properties of prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate?
prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl (3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89048482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).