2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C35H33FN2O4 — CID 66812358

IUPAC2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccccc1CCC(=O)N(Cc1cccc2ccccc12)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C35H33FN2O4/c1-42-33-12-5-3-8-24(33)13-18-34(39)37(21-25-10-6-9-23-7-2-4-11-28(23)25)27-15-17-32-30(20-27)29-19-26(36)14-16-31(29)38(32)22-35(40)41/h2-12,14,16,19,27H,13,15,17-18,20-22H2,1H3,(H,40,41)
InChIKeyHIJAYGRULIVJNL-UHFFFAOYSA-N
MW564.66 g/mol
LogP6.55
Rot. Bonds9

About 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66812358) has the molecular formula C35H33FN2O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66812358
Molecular FormulaC35H33FN2O4
Molecular Weight564.66 g/mol
Exact Mass564.24
IUPAC Name2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccccc1CCC(=O)N(Cc1cccc2ccccc12)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1
InChIInChI=1S/C35H33FN2O4/c1-42-33-12-5-3-8-24(33)13-18-34(39)37(21-25-10-6-9-23-7-2-4-11-28(23)25)27-15-17-32-30(20-27)29-19-26(36)14-16-31(29)38(32)22-35(40)41/h2-12,14,16,19,27H,13,15,17-18,20-22H2,1H3,(H,40,41)
InChIKeyHIJAYGRULIVJNL-UHFFFAOYSA-N
XLogP6.55
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66812358) is 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is COc1ccccc1CCC(=O)N(Cc1cccc2ccccc12)C1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is HIJAYGRULIVJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O4/c1-42-33-12-5-3-8-24(33)13-18-34(39)37(21-25-10-6-9-23-7-2-4-11-28(23)25)27-15-17-32-30(20-27)29-19-26(36)14-16-31(29)38(32)22-35(40)41/h2-12,14,16,19,27H,13,15,17-18,20-22H2,1H3,(H,40,41).
What are the key properties of 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 564.66 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[3-(2-methoxyphenyl)propanoyl-(naphthalen-1-ylmethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66812358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).