[(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C29H34BrF2N3O4 — CID 67535305

IUPAC[(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3F)NC(=O)O)C2)c(C)c2c(F)cccc21
InChIInChI=1S/C29H34BrF2N3O4/c1-18-27-23(31)7-3-8-25(27)35(12-5-13-39-2)28(18)20-6-4-11-34(17-20)26(36)16-22(33-29(37)38)14-19-9-10-21(30)15-24(19)32/h3,7-10,15,20,22,33H,4-6,11-14,16-17H2,1-2H3,(H,37,38)/t20?,22-/m1/s1
InChIKeyOGRDORKTHSKGDQ-LWMIZPGFSA-N
MW606.51 g/mol
LogP6.00
Rot. Bonds10

About [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

[(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 67535305) has the molecular formula C29H34BrF2N3O4 and a molecular weight of 606.51 g/mol. Its IUPAC name is [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
PubChem CID67535305
Molecular FormulaC29H34BrF2N3O4
Molecular Weight606.51 g/mol
Exact Mass605.17
IUPAC Name[(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3F)NC(=O)O)C2)c(C)c2c(F)cccc21
InChIInChI=1S/C29H34BrF2N3O4/c1-18-27-23(31)7-3-8-25(27)35(12-5-13-39-2)28(18)20-6-4-11-34(17-20)26(36)16-22(33-29(37)38)14-19-9-10-21(30)15-24(19)32/h3,7-10,15,20,22,33H,4-6,11-14,16-17H2,1-2H3,(H,37,38)/t20?,22-/m1/s1
InChIKeyOGRDORKTHSKGDQ-LWMIZPGFSA-N
XLogP6.00
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.51
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 67535305) is [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3F)NC(=O)O)C2)c(C)c2c(F)cccc21.
What is the InChIKey of [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The InChIKey is OGRDORKTHSKGDQ-LWMIZPGFSA-N. The full InChI is InChI=1S/C29H34BrF2N3O4/c1-18-27-23(31)7-3-8-25(27)35(12-5-13-39-2)28(18)20-6-4-11-34(17-20)26(36)16-22(33-29(37)38)14-19-9-10-21(30)15-24(19)32/h3,7-10,15,20,22,33H,4-6,11-14,16-17H2,1-2H3,(H,37,38)/t20?,22-/m1/s1.
What are the key properties of [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
[(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 606.51 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67535305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).