methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate

C24H27BrN2O4 — CID 172696438

IUPACmethyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)C(C)(C)CN2C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H27BrN2O4/c1-24(2)15-27(21-11-18(22(28)30-3)20(25)12-19(21)24)17-9-10-26(13-17)23(29)31-14-16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-15H2,1-3H3
InChIKeyCJOYNFWWHSRZAL-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.74
Rot. Bonds4

About methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate

methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate (PubChem CID 172696438) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate
PubChem CID172696438
Molecular FormulaC24H27BrN2O4
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Namemethyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1Br)C(C)(C)CN2C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H27BrN2O4/c1-24(2)15-27(21-11-18(22(28)30-3)20(25)12-19(21)24)17-9-10-26(13-17)23(29)31-14-16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-15H2,1-3H3
InChIKeyCJOYNFWWHSRZAL-UHFFFAOYSA-N
XLogP4.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-(4-bromo-2-hydroxy-5-methoxycarbonylanilino)pyrrolidine-1-carboxylate
CID 172759704
benzyl 4-(2-bromo-5-methoxycarbonyl-4-nitrophenoxy)piperidine-1-carboxylate
CID 146268506
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate?
The IUPAC name of methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate (CID 172696438) is methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate.
What is the SMILES notation for methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate?
The canonical SMILES for methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate is COC(=O)c1cc2c(cc1Br)C(C)(C)CN2C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate?
The InChIKey is CJOYNFWWHSRZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-24(2)15-27(21-11-18(22(28)30-3)20(25)12-19(21)24)17-9-10-26(13-17)23(29)31-14-16-7-5-4-6-8-16/h4-8,11-12,17H,9-10,13-15H2,1-3H3.
What are the key properties of methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate?
methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3,3-dimethyl-1-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-2H-indole-6-carboxylate is sourced from PubChem (CID 172696438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).