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

C25H26N2O4 — CID 45104637

IUPACpropan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(O)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H26N2O4/c1-15(2)31-24(30)19-13-27(23(29)16-9-11-17(28)12-10-16)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,26,28H,14H2,1-4H3
InChIKeyNILAJQNWXBHVNK-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.60
Rot. Bonds3

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

propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 45104637) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID45104637
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namepropan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(C(=O)c2ccc(O)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C25H26N2O4/c1-15(2)31-24(30)19-13-27(23(29)16-9-11-17(28)12-10-16)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,26,28H,14H2,1-4H3
InChIKeyNILAJQNWXBHVNK-UHFFFAOYSA-N
XLogP4.60
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 45104637) is propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(C(=O)c2ccc(O)cc2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is NILAJQNWXBHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(2)31-24(30)19-13-27(23(29)16-9-11-17(28)12-10-16)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,26,28H,14H2,1-4H3.
What are the key properties of propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(4-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.60, 3 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-hydroxybenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 45104637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).