4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid

C28H34N2O3 — CID 174347824

IUPAC4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid
SMILESCCO[C@H]1C[C@H]2CCCC(c3ccc(C(=O)O)cc3)(C1)N2Cc1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C28H34N2O3/c1-4-33-23-15-22-6-5-12-28(16-23,21-9-7-20(8-10-21)27(31)32)30(22)17-25-18(2)14-19(3)26-24(25)11-13-29-26/h7-11,13-14,22-23,29H,4-6,12,15-17H2,1-3H3,(H,31,32)/t22-,23+,28?/m1/s1
InChIKeyGWTFLRMQSVVCPK-UNFSCDGZSA-N
MW446.59 g/mol
LogP5.93
Rot. Bonds6

About 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid

4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid (PubChem CID 174347824) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid
PubChem CID174347824
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid
SMILESCCO[C@H]1C[C@H]2CCCC(c3ccc(C(=O)O)cc3)(C1)N2Cc1c(C)cc(C)c2[nH]ccc12
InChIInChI=1S/C28H34N2O3/c1-4-33-23-15-22-6-5-12-28(16-23,21-9-7-20(8-10-21)27(31)32)30(22)17-25-18(2)14-19(3)26-24(25)11-13-29-26/h7-11,13-14,22-23,29H,4-6,12,15-17H2,1-3H3,(H,31,32)/t22-,23+,28?/m1/s1
InChIKeyGWTFLRMQSVVCPK-UNFSCDGZSA-N
XLogP5.93
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?
The IUPAC name of 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid (CID 174347824) is 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?
The canonical SMILES for 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid is CCO[C@H]1C[C@H]2CCCC(c3ccc(C(=O)O)cc3)(C1)N2Cc1c(C)cc(C)c2[nH]ccc12.
What is the InChIKey of 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?
The InChIKey is GWTFLRMQSVVCPK-UNFSCDGZSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-4-33-23-15-22-6-5-12-28(16-23,21-9-7-20(8-10-21)27(31)32)30(22)17-25-18(2)14-19(3)26-24(25)11-13-29-26/h7-11,13-14,22-23,29H,4-6,12,15-17H2,1-3H3,(H,31,32)/t22-,23+,28?/m1/s1.
What are the key properties of 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid?
4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid has a molecular weight of 446.59 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-9-[(5,7-dimethyl-1H-indol-4-yl)methyl]-3-ethoxy-9-azabicyclo[3.3.1]nonan-1-yl]benzoic acid is sourced from PubChem (CID 174347824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).