2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C30H27F3N2O3 — CID 11613307

IUPAC2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC(C(=O)N(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C30H27F3N2O3/c31-30(32,33)23-10-6-9-21(15-23)18-34(17-20-7-2-1-3-8-20)29(38)22-13-14-27-25(16-22)24-11-4-5-12-26(24)35(27)19-28(36)37/h1-12,15,22H,13-14,16-19H2,(H,36,37)
InChIKeyUDDXIMBXSNAVHL-UHFFFAOYSA-N
MW520.55 g/mol
LogP6.08
Rot. Bonds7

About 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 11613307) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID11613307
Molecular FormulaC30H27F3N2O3
Molecular Weight520.55 g/mol
Exact Mass520.20
IUPAC Name2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC(C(=O)N(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C30H27F3N2O3/c31-30(32,33)23-10-6-9-21(15-23)18-34(17-20-7-2-1-3-8-20)29(38)22-13-14-27-25(16-22)24-11-4-5-12-26(24)35(27)19-28(36)37/h1-12,15,22H,13-14,16-19H2,(H,36,37)
InChIKeyUDDXIMBXSNAVHL-UHFFFAOYSA-N
XLogP6.08
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 11613307) is 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CC(C(=O)N(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is UDDXIMBXSNAVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c31-30(32,33)23-10-6-9-21(15-23)18-34(17-20-7-2-1-3-8-20)29(38)22-13-14-27-25(16-22)24-11-4-5-12-26(24)35(27)19-28(36)37/h1-12,15,22H,13-14,16-19H2,(H,36,37).
What are the key properties of 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 520.55 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 11613307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).