6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid

C20H25BrN2O4 — CID 175331725

IUPAC6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1cc2ccc(Br)cc2n1C(=O)O)CC1CCC1
InChIInChI=1S/C20H25BrN2O4/c1-20(2,3)27-19(26)22(11-13-5-4-6-13)12-16-9-14-7-8-15(21)10-17(14)23(16)18(24)25/h7-10,13H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyDMZRCDFKPBCSNK-UHFFFAOYSA-N
MW437.33 g/mol
LogP5.47
Rot. Bonds4

About 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid

6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid (PubChem CID 175331725) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid
PubChem CID175331725
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Name6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1cc2ccc(Br)cc2n1C(=O)O)CC1CCC1
InChIInChI=1S/C20H25BrN2O4/c1-20(2,3)27-19(26)22(11-13-5-4-6-13)12-16-9-14-7-8-15(21)10-17(14)23(16)18(24)25/h7-10,13H,4-6,11-12H2,1-3H3,(H,24,25)
InChIKeyDMZRCDFKPBCSNK-UHFFFAOYSA-N
XLogP5.47
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084369
tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-pyrrol-1-yl-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
CID 171084382
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(cyclopropylmethyl)carbamate
CID 146676934
tert-butyl N-[(6-bromopyridazin-3-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 163382772
tert-butyl N-[(4-bromonaphthalen-1-yl)methyl]-N-(cyclopropylmethyl)carbamate
CID 171127333
6-bromo-2-(2-ethoxy-2-oxoethyl)indole-1-carboxylic acid
CID 170350589
6-bromo-2-tert-butylindole-1-carboxylic acid
CID 53406128
tert-butyl N-[[2-(chloromethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 155167927
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N-(cyclobutylmethyl)-N-[[9,9-dimethyl-7-[[3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)cyclopentyl]methyl]-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]methyl]carbamate
CID 174032116
methyl 4-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-cyclopropylpyridine-2-carboxylate
CID 172589241
tert-butyl N-[[2-(1-aminoethyl)imidazo[1,2-a]pyridin-6-yl]methyl]-N-(cyclobutylmethyl)carbamate
CID 176815649

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid?
The IUPAC name of 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid (CID 175331725) is 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid?
The canonical SMILES for 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid is CC(C)(C)OC(=O)N(Cc1cc2ccc(Br)cc2n1C(=O)O)CC1CCC1.
What is the InChIKey of 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid?
The InChIKey is DMZRCDFKPBCSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4/c1-20(2,3)27-19(26)22(11-13-5-4-6-13)12-16-9-14-7-8-15(21)10-17(14)23(16)18(24)25/h7-10,13H,4-6,11-12H2,1-3H3,(H,24,25).
What are the key properties of 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid?
6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid has a molecular weight of 437.33 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 175331725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).