4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H31ClFN3O5 — CID 57396613

IUPAC4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3o2)c2cc(Cl)ccc21
InChIInChI=1S/C30H31ClFN3O5/c1-34-15-24(23-12-19(31)5-9-26(23)34)29-33-25-8-2-17(10-27(25)40-29)11-28(36)35-14-20(32)13-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,12,15,18,20-22H,3-4,6-7,11,13-14,16H2,1H3,(H,37,38)/t18?,20-,21-,22?/m0/s1
InChIKeyVIIOMZYIPJNUER-IITXJAJYSA-N
MW568.05 g/mol
LogP5.78
Rot. Bonds7

About 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57396613) has the molecular formula C30H31ClFN3O5 and a molecular weight of 568.05 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID57396613
Molecular FormulaC30H31ClFN3O5
Molecular Weight568.05 g/mol
Exact Mass567.19
IUPAC Name4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3o2)c2cc(Cl)ccc21
InChIInChI=1S/C30H31ClFN3O5/c1-34-15-24(23-12-19(31)5-9-26(23)34)29-33-25-8-2-17(10-27(25)40-29)11-28(36)35-14-20(32)13-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,12,15,18,20-22H,3-4,6-7,11,13-14,16H2,1H3,(H,37,38)/t18?,20-,21-,22?/m0/s1
InChIKeyVIIOMZYIPJNUER-IITXJAJYSA-N
XLogP5.78
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57396613) is 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3o2)c2cc(Cl)ccc21.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VIIOMZYIPJNUER-IITXJAJYSA-N. The full InChI is InChI=1S/C30H31ClFN3O5/c1-34-15-24(23-12-19(31)5-9-26(23)34)29-33-25-8-2-17(10-27(25)40-29)11-28(36)35-14-20(32)13-21(35)16-39-22-6-3-18(4-7-22)30(37)38/h2,5,8-10,12,15,18,20-22H,3-4,6-7,11,13-14,16H2,1H3,(H,37,38)/t18?,20-,21-,22?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[2-(5-chloro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57396613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).