tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate

C20H21BrN2O2 — CID 134956737

IUPACtert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-20(2,3)25-19(24)23-18(13-7-5-4-6-8-13)16-12-22-17-10-9-14(21)11-15(16)17/h4-12,18,22H,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyMRMUAGYNWYDLPT-SFHVURJKSA-N
MW401.30 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate

tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate (PubChem CID 134956737) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate
PubChem CID134956737
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Nametert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-20(2,3)25-19(24)23-18(13-7-5-4-6-8-13)16-12-22-17-10-9-14(21)11-15(16)17/h4-12,18,22H,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyMRMUAGYNWYDLPT-SFHVURJKSA-N
XLogP5.54
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11426012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate (CID 134956737) is tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate?
The InChIKey is MRMUAGYNWYDLPT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-20(2,3)25-19(24)23-18(13-7-5-4-6-8-13)16-12-22-17-10-9-14(21)11-15(16)17/h4-12,18,22H,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate?
tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate has a molecular weight of 401.30 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate is sourced from PubChem (CID 134956737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).