tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate

C30H29BrN4O3 — CID 176881911

IUPACtert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(C#N)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C30H29BrN4O3/c1-30(2,3)38-29(37)35-26(15-20-18-33-24-12-8-7-11-22(20)24)27(17-32)34-25-14-13-21(31)16-23(25)28(36)19-9-5-4-6-10-19/h4-14,16,18,26-27,33-34H,15H2,1-3H3,(H,35,37)/t26-,27?/m1/s1
InChIKeyDVGSEGWWUURSGR-AVJYQCBHSA-N
MW573.49 g/mol
LogP6.60
Rot. Bonds8

About tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate (PubChem CID 176881911) has the molecular formula C30H29BrN4O3 and a molecular weight of 573.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate
PubChem CID176881911
Molecular FormulaC30H29BrN4O3
Molecular Weight573.49 g/mol
Exact Mass572.14
IUPAC Nametert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(C#N)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C30H29BrN4O3/c1-30(2,3)38-29(37)35-26(15-20-18-33-24-12-8-7-11-22(20)24)27(17-32)34-25-14-13-21(31)16-23(25)28(36)19-9-5-4-6-10-19/h4-14,16,18,26-27,33-34H,15H2,1-3H3,(H,35,37)/t26-,27?/m1/s1
InChIKeyDVGSEGWWUURSGR-AVJYQCBHSA-N
XLogP6.60
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.49
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate
CID 170328875
ethyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]benzoate
CID 170328906
methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[3-(dimethylamino)phenyl]benzoate
CID 170328881
methyl 2-[[1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(6-pyrrolidin-1-yl-3-pyridinyl)benzoate
CID 170328900
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944
methyl 2-[[(2S)-1-cyano-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzoate
CID 176881900
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl 2-[[(2S)-3-(4-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-(4-morpholin-4-ylphenyl)benzoate
CID 176881887
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
N-[1-cyano-2-(1H-indol-3-yl)ethyl]benzamide
CID 582713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate (CID 176881911) is tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(C#N)Nc1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate?
The InChIKey is DVGSEGWWUURSGR-AVJYQCBHSA-N. The full InChI is InChI=1S/C30H29BrN4O3/c1-30(2,3)38-29(37)35-26(15-20-18-33-24-12-8-7-11-22(20)24)27(17-32)34-25-14-13-21(31)16-23(25)28(36)19-9-5-4-6-10-19/h4-14,16,18,26-27,33-34H,15H2,1-3H3,(H,35,37)/t26-,27?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate has a molecular weight of 573.49 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-benzoyl-4-bromoanilino)-1-cyano-3-(1H-indol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 176881911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).