tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate

C54H59BrN6O9 — CID 162014580

IUPACtert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2cc(Br)ccc12.O=C(CONC(=O)OCC1c2ccccc2-c2ccccc21)NC(COCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C34H31N3O5.C20H28BrN3O4/c38-33(22-42-37-34(39)41-20-30-26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)36-32(21-40-19-23-10-2-1-3-11-23)29-18-35-31-17-9-8-16-28(29)31;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/h1-18,30,32,35H,19-22H2,(H,36,38)(H,37,39);7-10,16,22H,11H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyYTXUGRCVUNNLFN-UHFFFAOYSA-N
MW1016.00 g/mol
LogP11.03
Rot. Bonds15

About tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate

tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate (PubChem CID 162014580) has the molecular formula C54H59BrN6O9 and a molecular weight of 1016.00 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate
PubChem CID162014580
Molecular FormulaC54H59BrN6O9
Molecular Weight1016.00 g/mol
Exact Mass1014.35
IUPAC Nametert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2cc(Br)ccc12.O=C(CONC(=O)OCC1c2ccccc2-c2ccccc21)NC(COCc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C34H31N3O5.C20H28BrN3O4/c38-33(22-42-37-34(39)41-20-30-26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)36-32(21-40-19-23-10-2-1-3-11-23)29-18-35-31-17-9-8-16-28(29)31;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/h1-18,30,32,35H,19-22H2,(H,36,38)(H,37,39);7-10,16,22H,11H2,1-6H3,(H,23,25)(H,24,26)
InChIKeyYTXUGRCVUNNLFN-UHFFFAOYSA-N
XLogP11.03
TPSA194.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.00
LogP ≤ 511.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate (CID 162014580) is tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)c1c[nH]c2cc(Br)ccc12.O=C(CONC(=O)OCC1c2ccccc2-c2ccccc21)NC(COCc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate?
The InChIKey is YTXUGRCVUNNLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5.C20H28BrN3O4/c38-33(22-42-37-34(39)41-20-30-26-14-6-4-12-24(26)25-13-5-7-15-27(25)30)36-32(21-40-19-23-10-2-1-3-11-23)29-18-35-31-17-9-8-16-28(29)31;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/h1-18,30,32,35H,19-22H2,(H,36,38)(H,37,39);7-10,16,22H,11H2,1-6H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate?
tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate has a molecular weight of 1016.00 g/mol, XLogP of 11.03, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-bromo-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[1-(1H-indol-3-yl)-2-phenylmethoxyethyl]amino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 162014580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).