tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C60H85Br2N9O12 — CID 160548238

IUPACtert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2ccccc12
InChIInChI=1S/2C20H28BrN3O4.C20H29N3O4/c1-19(2,3)27-17(25)23-11-16(24-18(26)28-20(4,5)6)14-10-22-15-8-7-12(21)9-13(14)15;1-19(2,3)27-17(25)23-11-16(24-18(26)28-20(4,5)6)14-10-22-15-9-12(21)7-8-13(14)15;1-19(2,3)26-17(24)22-12-16(23-18(25)27-20(4,5)6)14-11-21-15-10-8-7-9-13(14)15/h2*7-10,16,22H,11H2,1-6H3,(H,23,25)(H,24,26);7-11,16,21H,12H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyQXSFAZNBKDAUNJ-UHFFFAOYSA-N
MW1284.20 g/mol
LogP14.30
Rot. Bonds12

About tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 160548238) has the molecular formula C60H85Br2N9O12 and a molecular weight of 1284.20 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID160548238
Molecular FormulaC60H85Br2N9O12
Molecular Weight1284.20 g/mol
Exact Mass1281.47
IUPAC Nametert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2ccccc12
InChIInChI=1S/2C20H28BrN3O4.C20H29N3O4/c1-19(2,3)27-17(25)23-11-16(24-18(26)28-20(4,5)6)14-10-22-15-8-7-12(21)9-13(14)15;1-19(2,3)27-17(25)23-11-16(24-18(26)28-20(4,5)6)14-10-22-15-9-12(21)7-8-13(14)15;1-19(2,3)26-17(24)22-12-16(23-18(25)27-20(4,5)6)14-11-21-15-10-8-7-9-13(14)15/h2*7-10,16,22H,11H2,1-6H3,(H,23,25)(H,24,26);7-11,16,21H,12H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyQXSFAZNBKDAUNJ-UHFFFAOYSA-N
XLogP14.30
TPSA277.35 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001284.20
LogP ≤ 514.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate with MolForge

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Related Compounds

N-[2-[2-[[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-(1H-indol-3-yl)methyl]-6-bromo-1H-indol-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 44454669
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 23584584
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 25005351
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 25006459
tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 25006460
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(4-bromo-1H-indol-3-yl)ethyl]carbamate
CID 54583753
tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 71231499
tert-butyl N-[2,2-bis(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 401205
tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
CID 132819969
tert-butyl N-[2,2-bis(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 398033
tert-butyl N-[2-benzamido-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(4-bromophenyl)acetyl]amino]ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(pyridine-3-carbonylamino)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
CID 158851409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 160548238) is tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is QXSFAZNBKDAUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H28BrN3O4.C20H29N3O4/c1-19(2,3)27-17(25)23-11-16(24-18(26)28-20(4,5)6)14-10-22-15-8-7-12(21)9-13(14)15;1-19(2,3)27-17(25)23-11-16(24-18(26)28-20(4,5)6)14-10-22-15-9-12(21)7-8-13(14)15;1-19(2,3)26-17(24)22-12-16(23-18(25)27-20(4,5)6)14-11-21-15-10-8-7-9-13(14)15/h2*7-10,16,22H,11H2,1-6H3,(H,23,25)(H,24,26);7-11,16,21H,12H2,1-6H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 1284.20 g/mol, XLogP of 14.30, 12 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;tert-butyl N-[1-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 160548238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).