tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate

C23H29BrN2O5 — CID 170416653

IUPACtert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3cc(OC)cc(Br)c23)N(C)C1
InChIInChI=1S/C23H29BrN2O5/c1-23(2,3)31-22(28)26-13-15(20-18(24)10-17(29-5)11-19(20)26)9-16-8-7-14(12-25(16)4)21(27)30-6/h7,10-11,13,16H,8-9,12H2,1-6H3/t16-/m0/s1
InChIKeyDNMKOIJPZHXJRU-INIZCTEOSA-N
MW493.40 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate

tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate (PubChem CID 170416653) has the molecular formula C23H29BrN2O5 and a molecular weight of 493.40 g/mol. Its IUPAC name is tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate
PubChem CID170416653
Molecular FormulaC23H29BrN2O5
Molecular Weight493.40 g/mol
Exact Mass492.13
IUPAC Nametert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3cc(OC)cc(Br)c23)N(C)C1
InChIInChI=1S/C23H29BrN2O5/c1-23(2,3)31-22(28)26-13-15(20-18(24)10-17(29-5)11-19(20)26)9-16-8-7-14(12-25(16)4)21(27)30-6/h7,10-11,13,16H,8-9,12H2,1-6H3/t16-/m0/s1
InChIKeyDNMKOIJPZHXJRU-INIZCTEOSA-N
XLogP4.54
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-bromo-3-(cyclobutylmethyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 155195168
tert-butyl 4-bromo-5-chloro-3-[[(3S,6R)-1,3-dimethyl-3,6-dihydro-2H-pyridin-6-yl]methyl]indole-1-carboxylate
CID 170521429
1-O-tert-butyl 3-O-methyl 5-bromopyrrole-1,3-dicarboxylate
CID 46779120
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 4-(hydrazinylmethyl)-3-(3-methoxyphenyl)indole-1-carboxylate
CID 53275176
tert-butyl 5-[5-(methylcarbamoyl)-3-pyridinyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole-1-carboxylate
CID 22859554
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
CID 167467608
CID 167467608
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate (CID 170416653) is tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate is COC(=O)C1=CC[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3cc(OC)cc(Br)c23)N(C)C1.
What is the InChIKey of tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate?
The InChIKey is DNMKOIJPZHXJRU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29BrN2O5/c1-23(2,3)31-22(28)26-13-15(20-18(24)10-17(29-5)11-19(20)26)9-16-8-7-14(12-25(16)4)21(27)30-6/h7,10-11,13,16H,8-9,12H2,1-6H3/t16-/m0/s1.
What are the key properties of tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate?
tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate has a molecular weight of 493.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-6-methoxy-3-[[(2S)-5-methoxycarbonyl-1-methyl-3,6-dihydro-2H-pyridin-2-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 170416653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).