benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate

C29H33BrN2O3 — CID 16744314

IUPACbenzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate
SMILESC[C@H](Cc1cc(Br)c2c(c1)CCN2CCCOCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33BrN2O3/c1-22(31-29(33)35-21-24-11-6-3-7-12-24)17-25-18-26-13-15-32(28(26)27(30)19-25)14-8-16-34-20-23-9-4-2-5-10-23/h2-7,9-12,18-19,22H,8,13-17,20-21H2,1H3,(H,31,33)/t22-/m1/s1
InChIKeyNSISOBSILSHQEI-JOCHJYFZSA-N
MW537.50 g/mol
LogP6.28
Rot. Bonds11

About benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate

benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate (PubChem CID 16744314) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate
PubChem CID16744314
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Namebenzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate
SMILESC[C@H](Cc1cc(Br)c2c(c1)CCN2CCCOCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H33BrN2O3/c1-22(31-29(33)35-21-24-11-6-3-7-12-24)17-25-18-26-13-15-32(28(26)27(30)19-25)14-8-16-34-20-23-9-4-2-5-10-23/h2-7,9-12,18-19,22H,8,13-17,20-21H2,1H3,(H,31,33)/t22-/m1/s1
InChIKeyNSISOBSILSHQEI-JOCHJYFZSA-N
XLogP6.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[7-bromo-1-(1,1,2,2,3,3-hexadeuterio-3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate;1,1-dichloroethane
CID 90687534
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 118103243
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
benzyl N-[(2S)-1-[3-[(1R)-1-hydroxyethyl]phenyl]propan-2-yl]carbamate
CID 58748908
benzyl N-[1-(1-methyl-2H-pyridin-5-yl)propan-2-yl]carbamate
CID 178058099
3-[7-cyano-5-[(2R)-2-[2-(2-hydroxyphenoxy)ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate
CID 70832900
benzyl N-[(2R)-1-[4-[(2S)-2,3-dihydroxypropyl]phenyl]propan-2-yl]carbamate
CID 59963897
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 170556242
benzyl N-[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]carbamate
CID 175508345
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate (CID 16744314) is benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate is C[C@H](Cc1cc(Br)c2c(c1)CCN2CCCOCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate?
The InChIKey is NSISOBSILSHQEI-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-22(31-29(33)35-21-24-11-6-3-7-12-24)17-25-18-26-13-15-32(28(26)27(30)19-25)14-8-16-34-20-23-9-4-2-5-10-23/h2-7,9-12,18-19,22H,8,13-17,20-21H2,1H3,(H,31,33)/t22-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate?
benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate has a molecular weight of 537.50 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate is sourced from PubChem (CID 16744314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).