(E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide

C32H35N7O5 — CID 142529101

IUPAC(E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C/C(=O)NCCOc1ccc2[nH]c(C(=O)c3cc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)ccc4[nH]3)cc2c1
InChIInChI=1S/C32H35N7O5/c1-32(2,3)27-18-28(38-44-27)37-31(42)34-21-6-8-23-19(14-21)16-25(35-23)30(41)26-17-20-15-22(7-9-24(20)36-26)43-13-11-33-29(40)10-12-39(4)5/h6-10,12,14-18,35-36H,11,13H2,1-5H3,(H,33,40)(H2,34,37,38,42)/b12-10+
InChIKeyXNIMPDSQJCJQOU-ZRDIBKRKSA-N
MW597.68 g/mol
LogP5.38
Rot. Bonds10

About (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide

(E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide (PubChem CID 142529101) has the molecular formula C32H35N7O5 and a molecular weight of 597.68 g/mol. Its IUPAC name is (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide
PubChem CID142529101
Molecular FormulaC32H35N7O5
Molecular Weight597.68 g/mol
Exact Mass597.27
IUPAC Name(E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C/C(=O)NCCOc1ccc2[nH]c(C(=O)c3cc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)ccc4[nH]3)cc2c1
InChIInChI=1S/C32H35N7O5/c1-32(2,3)27-18-28(38-44-27)37-31(42)34-21-6-8-23-19(14-21)16-25(35-23)30(41)26-17-20-15-22(7-9-24(20)36-26)43-13-11-33-29(40)10-12-39(4)5/h6-10,12,14-18,35-36H,11,13H2,1-5H3,(H,33,40)(H2,34,37,38,42)/b12-10+
InChIKeyXNIMPDSQJCJQOU-ZRDIBKRKSA-N
XLogP5.38
TPSA157.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide with MolForge

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(4Z)-7-methyl-3-methylideneocta-4,6-dienoxy]phenyl]urea
CID 143051889
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(4-phosphanylphenyl)ethoxy]phenyl]urea
CID 143052329
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1H-indole-2-carboxylic acid
CID 134272195
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-methoxyanilino)phenyl]urea
CID 59381112
tert-butyl N-[2-[(2-carbonochloridoyl-1H-indol-5-yl)oxy]ethyl]carbamate
CID 156896958
tert-butyl 4-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1-benzofuran-2-carbonyl]-5-methyl-1H-indol-4-yl]methyl]piperazine-1-carboxylate
CID 171812323
N-[4-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenoxy]-2-pyridinyl]-N-methylformamide
CID 87300976
tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976
1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 171772432
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 166540436
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide (CID 142529101) is (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide is CN(C)/C=C/C(=O)NCCOc1ccc2[nH]c(C(=O)c3cc4cc(NC(=O)Nc5cc(C(C)(C)C)on5)ccc4[nH]3)cc2c1.
What is the InChIKey of (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide?
The InChIKey is XNIMPDSQJCJQOU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H35N7O5/c1-32(2,3)27-18-28(38-44-27)37-31(42)34-21-6-8-23-19(14-21)16-25(35-23)30(41)26-17-20-15-22(7-9-24(20)36-26)43-13-11-33-29(40)10-12-39(4)5/h6-10,12,14-18,35-36H,11,13H2,1-5H3,(H,33,40)(H2,34,37,38,42)/b12-10+.
What are the key properties of (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide?
(E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 597.68 g/mol, XLogP of 5.38, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[2-[5-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-1H-indole-2-carbonyl]-1H-indol-5-yl]oxy]ethyl]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 142529101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).