propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C27H40N4O3 — CID 24744327

IUPACpropan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCN(CC)CCC(C)NC(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2C(C)(C)C1
InChIInChI=1S/C27H40N4O3/c1-8-30(9-2)15-14-19(5)28-26(33)31-16-21(25(32)34-18(3)4)24-23(27(6,7)17-31)20-12-10-11-13-22(20)29-24/h10-13,16,18-19,29H,8-9,14-15,17H2,1-7H3,(H,28,33)
InChIKeyRPEKZBYPHUSTMJ-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.88
Rot. Bonds8

About propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 24744327) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID24744327
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Namepropan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCN(CC)CCC(C)NC(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2C(C)(C)C1
InChIInChI=1S/C27H40N4O3/c1-8-30(9-2)15-14-19(5)28-26(33)31-16-21(25(32)34-18(3)4)24-23(27(6,7)17-31)20-12-10-11-13-22(20)29-24/h10-13,16,18-19,29H,8-9,14-15,17H2,1-7H3,(H,28,33)
InChIKeyRPEKZBYPHUSTMJ-UHFFFAOYSA-N
XLogP4.88
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24746595
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45104637
propan-2-yl 3-(3-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745437
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
propan-2-yl 3-[4-[3-[2-ethoxyethyl(methyl)amino]propoxy]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 145158523
3-O-(4-nitrosophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-3,5-dicarboxylate
CID 89164813
propan-2-yl 3-[3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45256613
propan-2-yl 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 67229989
propan-2-yl 1,1-dimethyl-3-[3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 45105052
1,1-dimethyl-3-propanoyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 69178448
propan-2-yl 14,14-dimethyl-12-(1-methylcyclobutanecarbonyl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109433
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 24744327) is propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCN(CC)CCC(C)NC(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2C(C)(C)C1.
What is the InChIKey of propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is RPEKZBYPHUSTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-8-30(9-2)15-14-19(5)28-26(33)31-16-21(25(32)34-18(3)4)24-23(27(6,7)17-31)20-12-10-11-13-22(20)29-24/h10-13,16,18-19,29H,8-9,14-15,17H2,1-7H3,(H,28,33).
What are the key properties of propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-(diethylamino)butan-2-ylcarbamoyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 24744327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).