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

C23H30N2O3 — CID 24746595

IUPACpropan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)CC(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2C(C)(C)C1
InChIInChI=1S/C23H30N2O3/c1-14(2)11-19(26)25-12-17(22(27)28-15(3)4)21-20(23(5,6)13-25)16-9-7-8-10-18(16)24-21/h7-10,12,14-15,24H,11,13H2,1-6H3
InChIKeyRZMBLINHEYBALX-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.63
Rot. Bonds4

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

propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 24746595) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID24746595
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namepropan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)CC(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2C(C)(C)C1
InChIInChI=1S/C23H30N2O3/c1-14(2)11-19(26)25-12-17(22(27)28-15(3)4)21-20(23(5,6)13-25)16-9-7-8-10-18(16)24-21/h7-10,12,14-15,24H,11,13H2,1-6H3
InChIKeyRZMBLINHEYBALX-UHFFFAOYSA-N
XLogP4.63
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 24746595) is propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)CC(=O)N1C=C(C(=O)OC(C)C)c2[nH]c3ccccc3c2C(C)(C)C1.
What is the InChIKey of propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is RZMBLINHEYBALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-14(2)11-19(26)25-12-17(22(27)28-15(3)4)21-20(23(5,6)13-25)16-9-7-8-10-18(16)24-21/h7-10,12,14-15,24H,11,13H2,1-6H3.
What are the key properties of propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,1-dimethyl-3-(3-methylbutanoyl)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 24746595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).