(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H21ClN2O4 — CID 46781641

IUPAC(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21ClN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyFDXGPPBWOOAVEL-DEOSSOPVSA-N
MW460.92 g/mol
LogP5.36
Rot. Bonds6

About (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 46781641) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID46781641
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21ClN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyFDXGPPBWOOAVEL-DEOSSOPVSA-N
XLogP5.36
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-pyrimidin-5-yl-1H-indol-3-yl)propanoic acid
CID 169025239
(2R)-2-[(6-chloro-1H-indol-3-yl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 158080302
(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 171746367
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
CID 155905739
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 165464929
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 46781641) is (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is FDXGPPBWOOAVEL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 460.92 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 46781641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).