methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate

C21H23BrN2O3 — CID 98142499

IUPACmethyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H23BrN2O3/c1-27-18(25)17-16(14-4-2-3-5-15(14)23-17)24-19(26)20-7-12-6-13(8-20)10-21(22,9-12)11-20/h2-5,12-13,23H,6-11H2,1H3,(H,24,26)/t12-,13-,20?,21?/m0/s1
InChIKeyLVKGHLGEIZLFGS-VRTLLEBXSA-N
MW431.33 g/mol
LogP4.63
Rot. Bonds3

About methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate

methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 98142499) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID98142499
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Namemethyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H23BrN2O3/c1-27-18(25)17-16(14-4-2-3-5-15(14)23-17)24-19(26)20-7-12-6-13(8-20)10-21(22,9-12)11-20/h2-5,12-13,23H,6-11H2,1H3,(H,24,26)/t12-,13-,20?,21?/m0/s1
InChIKeyLVKGHLGEIZLFGS-VRTLLEBXSA-N
XLogP4.63
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 98161860
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide
CID 56508882
methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 7007694
3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 5294904
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7956909
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate (CID 98142499) is methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2.
What is the InChIKey of methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is LVKGHLGEIZLFGS-VRTLLEBXSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-27-18(25)17-16(14-4-2-3-5-15(14)23-17)24-19(26)20-7-12-6-13(8-20)10-21(22,9-12)11-20/h2-5,12-13,23H,6-11H2,1H3,(H,24,26)/t12-,13-,20?,21?/m0/s1.
What are the key properties of methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 431.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 98142499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).