ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate

C23H27BrN2O4 — CID 98161860

IUPACethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C23H27BrN2O4/c1-3-30-20(27)19-18(16-7-15(29-2)4-5-17(16)25-19)26-21(28)22-8-13-6-14(9-22)11-23(24,10-13)12-22/h4-5,7,13-14,25H,3,6,8-12H2,1-2H3,(H,26,28)/t13-,14-,22?,23?/m1/s1
InChIKeyPECAFILTICSZFF-WXNNJLFXSA-N
MW475.38 g/mol
LogP5.03
Rot. Bonds5

About ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate

ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate (PubChem CID 98161860) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
PubChem CID98161860
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Nameethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C23H27BrN2O4/c1-3-30-20(27)19-18(16-7-15(29-2)4-5-17(16)25-19)26-21(28)22-8-13-6-14(9-22)11-23(24,10-13)12-22/h4-5,7,13-14,25H,3,6,8-12H2,1-2H3,(H,26,28)/t13-,14-,22?,23?/m1/s1
InChIKeyPECAFILTICSZFF-WXNNJLFXSA-N
XLogP5.03
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate
CID 98142499
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
(5R,7R)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-3-bromoadamantane-1-carboxamide
CID 98464635
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
ethyl 3-[[2-[2,2-dimethoxyethyl(methyl)amino]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 4207566
ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3839135
ethyl 5-methoxy-3-[[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6581781
ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6985611

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate (CID 98161860) is ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is PECAFILTICSZFF-WXNNJLFXSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-3-30-20(27)19-18(16-7-15(29-2)4-5-17(16)25-19)26-21(28)22-8-13-6-14(9-22)11-23(24,10-13)12-22/h4-5,7,13-14,25H,3,6,8-12H2,1-2H3,(H,26,28)/t13-,14-,22?,23?/m1/s1.
What are the key properties of ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 475.38 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 98161860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).