(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

C27H22ClNO4 — CID 158080302

IUPAC(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
SMILESO=C(CC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22ClNO4/c28-18-9-10-19-17(14-29-25(19)13-18)11-16(27(31)32)12-26(30)33-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,13-14,16,24,29H,11-12,15H2,(H,31,32)
InChIKeyFMWJQIVTZPHJEQ-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.81
Rot. Bonds7

About (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid

(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid (PubChem CID 158080302) has the molecular formula C27H22ClNO4 and a molecular weight of 459.93 g/mol. Its IUPAC name is (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
PubChem CID158080302
Molecular FormulaC27H22ClNO4
Molecular Weight459.93 g/mol
Exact Mass459.12
IUPAC Name(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
SMILESO=C(CC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22ClNO4/c28-18-9-10-19-17(14-29-25(19)13-18)11-16(27(31)32)12-26(30)33-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,13-14,16,24,29H,11-12,15H2,(H,31,32)
InChIKeyFMWJQIVTZPHJEQ-UHFFFAOYSA-N
XLogP5.81
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 156757873
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673
(2R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-(1H-indol-3-yl)pentanoic acid
CID 57355811
3-(6-chloro-1H-indol-3-yl)-2-iodopropanoic acid
CID 121353891
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
CID 24969803
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid (CID 158080302) is (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid is O=C(CC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
The InChIKey is FMWJQIVTZPHJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO4/c28-18-9-10-19-17(14-29-25(19)13-18)11-16(27(31)32)12-26(30)33-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,13-14,16,24,29H,11-12,15H2,(H,31,32).
What are the key properties of (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid?
(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid has a molecular weight of 459.93 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 158080302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).