4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H32Cl2FN3O5 — CID 44605972

IUPAC4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H32Cl2FN3O5/c1-35-15-23(22-4-2-3-5-27(22)35)29(38)34-26-13-24(31)18(10-25(26)32)11-28(37)36-14-19(33)12-20(36)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21H,6-9,11-12,14,16H2,1H3,(H,34,38)(H,39,40)/t17?,19-,20-,21?/m0/s1
InChIKeyGDBWFGSKUBMGMA-WWFYLNGCSA-N
MW604.51 g/mol
LogP5.88
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605972) has the molecular formula C30H32Cl2FN3O5 and a molecular weight of 604.51 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44605972
Molecular FormulaC30H32Cl2FN3O5
Molecular Weight604.51 g/mol
Exact Mass603.17
IUPAC Name4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H32Cl2FN3O5/c1-35-15-23(22-4-2-3-5-27(22)35)29(38)34-26-13-24(31)18(10-25(26)32)11-28(37)36-14-19(33)12-20(36)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21H,6-9,11-12,14,16H2,1H3,(H,34,38)(H,39,40)/t17?,19-,20-,21?/m0/s1
InChIKeyGDBWFGSKUBMGMA-WWFYLNGCSA-N
XLogP5.88
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605972) is 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is GDBWFGSKUBMGMA-WWFYLNGCSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O5/c1-35-15-23(22-4-2-3-5-27(22)35)29(38)34-26-13-24(31)18(10-25(26)32)11-28(37)36-14-19(33)12-20(36)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21H,6-9,11-12,14,16H2,1H3,(H,34,38)(H,39,40)/t17?,19-,20-,21?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 604.51 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).