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

C30H29FN2O4 — CID 66811637

IUPAC2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccc(CC(C(=O)NC2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)c2ccccc2)cc1
InChIInChI=1S/C30H29FN2O4/c1-37-23-11-7-19(8-12-23)15-24(20-5-3-2-4-6-20)30(36)32-22-10-14-28-26(17-22)25-16-21(31)9-13-27(25)33(28)18-29(34)35/h2-9,11-13,16,22,24H,10,14-15,17-18H2,1H3,(H,32,36)(H,34,35)
InChIKeyADUDPHHJAJIMHZ-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.87
Rot. Bonds8

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

2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66811637) has the molecular formula C30H29FN2O4 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66811637
Molecular FormulaC30H29FN2O4
Molecular Weight500.57 g/mol
Exact Mass500.21
IUPAC Name2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCOc1ccc(CC(C(=O)NC2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)c2ccccc2)cc1
InChIInChI=1S/C30H29FN2O4/c1-37-23-11-7-19(8-12-23)15-24(20-5-3-2-4-6-20)30(36)32-22-10-14-28-26(17-22)25-16-21(31)9-13-27(25)33(28)18-29(34)35/h2-9,11-13,16,22,24H,10,14-15,17-18H2,1H3,(H,32,36)(H,34,35)
InChIKeyADUDPHHJAJIMHZ-UHFFFAOYSA-N
XLogP4.87
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-3-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811952
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
2-[(3S)-6-fluoro-3-[[2-(2-methoxyphenoxy)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811814
2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812264
2-[6-fluoro-3-[3-(2-hydroxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812020
2-[(3R)-6-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25026228
N-[9-[(3-fluorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 68528189
2-[3-(2,3-dihydro-1H-indole-2-carbonylamino)-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811974
2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811938
2-[3-[3-(3-chloro-1,2-oxazol-5-yl)propanoylamino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811984
benzyl 2-[[(3S)-9-(2-ethoxy-2-oxoethyl)-6-fluoro-1,2,3,4-tetrahydrocarbazol-3-yl]amino]-2-naphthalen-1-ylacetate
CID 123240495
2-[6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812109

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66811637) is 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is COc1ccc(CC(C(=O)NC2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)c2ccccc2)cc1.
What is the InChIKey of 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is ADUDPHHJAJIMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O4/c1-37-23-11-7-19(8-12-23)15-24(20-5-3-2-4-6-20)30(36)32-22-10-14-28-26(17-22)25-16-21(31)9-13-27(25)33(28)18-29(34)35/h2-9,11-13,16,22,24H,10,14-15,17-18H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[[3-(4-methoxyphenyl)-2-phenylpropanoyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66811637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).