propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C29H35N3O4 — CID 45104851

IUPACpropan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C29H35N3O4/c1-19(2)36-28(34)23-17-32(27(33)20-11-13-21(14-12-20)35-16-15-31(5)6)18-29(3,4)25-22-9-7-8-10-24(22)30-26(23)25/h7-14,17,19,30H,15-16,18H2,1-6H3
InChIKeyBBBPFAWGCISJTD-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.83
Rot. Bonds7

About propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45104851) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45104851
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namepropan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C29H35N3O4/c1-19(2)36-28(34)23-17-32(27(33)20-11-13-21(14-12-20)35-16-15-31(5)6)18-29(3,4)25-22-9-7-8-10-24(22)30-26(23)25/h7-14,17,19,30H,15-16,18H2,1-6H3
InChIKeyBBBPFAWGCISJTD-UHFFFAOYSA-N
XLogP4.83
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

Bopindolol
CID 44112
Vegfr-2-IN-9
CID 5329372
ethyl 3-[(4-methoxyphenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11292616
ethyl 3-[(4-methoxyphenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11750447
Isopropyl 8-fluoro-1,1-dimethyl-3-(4-(3-morpholin-4-ylpropoxy)benzoyl)-1,2,3,6-tetrahydroazepino(4,5-b)indole-5-carboxylate
CID 44631854
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2464912
N-(4-methoxybenzoyl)tryptophan
CID 2787197
propan-2-yl 3-[(4-fluorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 25223267
Maleimide derivative, 9
CID 44263382
1-(4-Ethoxy-benzoyl)-1H-indole-3-carboxylic acid methyl ester
CID 891308
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-acetylphenoxy)acetamide
CID 18709663
Isopropyl 1,1-Dimethyl-3-[3-(3-morpholin-4-ylpropoxy)benzoyl]-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 45103516

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45104851) is propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN(C)C)cc2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is BBBPFAWGCISJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-19(2)36-28(34)23-17-32(27(33)20-11-13-21(14-12-20)35-16-15-31(5)6)18-29(3,4)25-22-9-7-8-10-24(22)30-26(23)25/h7-14,17,19,30H,15-16,18H2,1-6H3.
What are the key properties of propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[2-(dimethylamino)ethoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45104851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).