[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid

C15H16BrCl2N3O4 — CID 170427333

IUPAC[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2[nH]c(CNC(=O)O)c(Br)c12
InChIInChI=1S/C15H16BrCl2N3O4/c1-15(2,3)25-14(24)21-7-4-6(17)11(18)12-9(7)10(16)8(20-12)5-19-13(22)23/h4,19-20H,5H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyDYENTQOFZSUJGI-UHFFFAOYSA-N
MW453.12 g/mol
LogP5.35
Rot. Bonds3

About [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid

[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid (PubChem CID 170427333) has the molecular formula C15H16BrCl2N3O4 and a molecular weight of 453.12 g/mol. Its IUPAC name is [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid
PubChem CID170427333
Molecular FormulaC15H16BrCl2N3O4
Molecular Weight453.12 g/mol
Exact Mass450.97
IUPAC Name[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2[nH]c(CNC(=O)O)c(Br)c12
InChIInChI=1S/C15H16BrCl2N3O4/c1-15(2,3)25-14(24)21-7-4-6(17)11(18)12-9(7)10(16)8(20-12)5-19-13(22)23/h4,19-20H,5H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyDYENTQOFZSUJGI-UHFFFAOYSA-N
XLogP5.35
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.12
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid
CID 170426713
tert-butyl N-[(4-bromo-6,7-dichloro-1H-indol-2-yl)methyl]carbamate
CID 170427104
(4-bromo-6,7-dichloro-1H-indol-2-yl)methylcarbamic acid
CID 170427256
tert-butyl N-(2-acetyl-6,7-dichloro-10-iodo-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
CID 170427282
tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
CID 170427354
6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylic acid
CID 170427373
tert-butyl 6,7-dichloro-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 170427407
tert-butyl N-(cyanomethyl)-N-(6,7-dichloro-1H-indol-4-yl)carbamate
CID 170427614
tert-butyl N-[[6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
CID 170427628
tert-butyl N-[2-(6,7-dichloro-3-iodo-1H-indol-2-yl)ethyl]carbamate
CID 170427729
tert-butyl N-[2-(6,7-dichloro-1H-indol-2-yl)ethyl]carbamate
CID 170427733
tert-butyl 6,7-dichloro-10-iodo-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 170427862

Frequently Asked Questions

What is the IUPAC name of [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid?
The IUPAC name of [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid (CID 170427333) is [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid.
What is the SMILES notation for [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid?
The canonical SMILES for [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid is CC(C)(C)OC(=O)Nc1cc(Cl)c(Cl)c2[nH]c(CNC(=O)O)c(Br)c12.
What is the InChIKey of [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid?
The InChIKey is DYENTQOFZSUJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2N3O4/c1-15(2,3)25-14(24)21-7-4-6(17)11(18)12-9(7)10(16)8(20-12)5-19-13(22)23/h4,19-20H,5H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid?
[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid has a molecular weight of 453.12 g/mol, XLogP of 5.35, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methylcarbamic acid is sourced from PubChem (CID 170427333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).