3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H26N2O4 — CID 170883131

IUPAC3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc2[nH]c(C)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2c1
InChIInChI=1S/C28H26N2O4/c1-16-11-12-25-23(13-16)22(17(2)29-25)14-26(27(31)32)30-28(33)34-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-13,24,26,29H,14-15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyWHNGQWWIDFEXMB-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.32
Rot. Bonds6

About 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170883131) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170883131
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1ccc2[nH]c(C)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2c1
InChIInChI=1S/C28H26N2O4/c1-16-11-12-25-23(13-16)22(17(2)29-25)14-26(27(31)32)30-28(33)34-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-13,24,26,29H,14-15H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyWHNGQWWIDFEXMB-UHFFFAOYSA-N
XLogP5.32
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid;9H-fluoren-9-ylmethyl 2-hydroxyacetate
CID 91581270
3-(9H-carbazol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 59814410
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-2-pyridinyl)propanoic acid
CID 178189514
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170883131) is 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1ccc2[nH]c(C)c(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2c1.
What is the InChIKey of 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is WHNGQWWIDFEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-16-11-12-25-23(13-16)22(17(2)29-25)14-26(27(31)32)30-28(33)34-15-24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-13,24,26,29H,14-15H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170883131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).