(2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C28H25ClN2O4 — CID 166109805

IUPAC(2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESCn1ccc2cc(CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(Cl)c21
InChIInChI=1S/C28H25ClN2O4/c1-31-13-12-18-14-17(15-24(29)26(18)31)10-11-25(27(32)33)30-28(34)35-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-15,23,25H,10-11,16H2,1H3,(H,30,34)(H,32,33)/t25-/m0/s1
InChIKeyJHSHHQKQMYXNSR-VWLOTQADSA-N
MW488.97 g/mol
LogP5.76
Rot. Bonds7

About (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 166109805) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID166109805
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name(2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESCn1ccc2cc(CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(Cl)c21
InChIInChI=1S/C28H25ClN2O4/c1-31-13-12-18-14-17(15-24(29)26(18)31)10-11-25(27(32)33)30-28(34)35-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-15,23,25H,10-11,16H2,1H3,(H,30,34)(H,32,33)/t25-/m0/s1
InChIKeyJHSHHQKQMYXNSR-VWLOTQADSA-N
XLogP5.76
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(2S)-4-(7-chloro-1-benzothiophen-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 166109818
(2S)-4-(4-acetamidophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702893
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylphenyl)butanoic acid
CID 155128041
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-methyl-3-pyridinyl)butanoic acid
CID 172894277
(2S)-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 156691385
5-[bis(ethoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154728911
CID 155890095
CID 155890095
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 166109805) is (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is Cn1ccc2cc(CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc(Cl)c21.
What is the InChIKey of (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is JHSHHQKQMYXNSR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c1-31-13-12-18-14-17(15-24(29)26(18)31)10-11-25(27(32)33)30-28(34)35-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,12-15,23,25H,10-11,16H2,1H3,(H,30,34)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 488.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(7-chloro-1-methylindol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 166109805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).