3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H26N2O4 — CID 170882411

IUPAC3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C28H26N2O4/c1-17-23(22-13-7-8-14-26(22)30(17)2)15-25(27(31)32)29-28(33)34-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-14,24-25H,15-16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyUVKHETQRYQNYJE-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.02
Rot. Bonds6

About 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882411) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882411
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc2n1C
InChIInChI=1S/C28H26N2O4/c1-17-23(22-13-7-8-14-26(22)30(17)2)15-25(27(31)32)29-28(33)34-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-14,24-25H,15-16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyUVKHETQRYQNYJE-UHFFFAOYSA-N
XLogP5.02
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.02
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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-fluorophenoxy)-1-methylindol-3-yl]propanoic acid
CID 170881958
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,2,5-trimethylpyrrol-3-yl)propanoic acid
CID 103668029
3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methoxy-2-oxoethyl)indol-3-yl]propanoic acid
CID 170110262
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methyl-1-benzothiophen-2-yl)propanoic acid
CID 170881817
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 103692631

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882411) is 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1c(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc2n1C.
What is the InChIKey of 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is UVKHETQRYQNYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-17-23(22-13-7-8-14-26(22)30(17)2)15-25(27(31)32)29-28(33)34-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-14,24-25H,15-16H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).