1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid

C22H22N2O3 — CID 91503938

IUPAC1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN=CC(C(=O)O)c2[nH]c3cc(OCc4ccccc4)ccc3c21
InChIInChI=1S/C22H22N2O3/c1-22(2)13-23-11-17(21(25)26)20-19(22)16-9-8-15(10-18(16)24-20)27-12-14-6-4-3-5-7-14/h3-11,17,24H,12-13H2,1-2H3,(H,25,26)
InChIKeyCNJWZNUYKUQGLQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.28
Rot. Bonds4

About 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid

1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid (PubChem CID 91503938) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
PubChem CID91503938
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN=CC(C(=O)O)c2[nH]c3cc(OCc4ccccc4)ccc3c21
InChIInChI=1S/C22H22N2O3/c1-22(2)13-23-11-17(21(25)26)20-19(22)16-9-8-15(10-18(16)24-20)27-12-14-6-4-3-5-7-14/h3-11,17,24H,12-13H2,1-2H3,(H,25,26)
InChIKeyCNJWZNUYKUQGLQ-UHFFFAOYSA-N
XLogP4.28
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 91025232
[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 91402944
3,4-dihydroxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139717983
(4-methoxy-2-oxo-7-phenylmethoxy-1H-quinolin-3-yl) acetate
CID 139716952
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
methyl 2-(4-methoxyphenyl)-7-phenylmethoxy-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66605654
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139718526
3-(6-phenylmethoxy-1H-indol-3-yl)-2-(2-trimethylsilylethoxycarbonylamino)propanoic acid
CID 175217287
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11762984

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid (CID 91503938) is 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid is CC1(C)CN=CC(C(=O)O)c2[nH]c3cc(OCc4ccccc4)ccc3c21.
What is the InChIKey of 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is CNJWZNUYKUQGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2)13-23-11-17(21(25)26)20-19(22)16-9-8-15(10-18(16)24-20)27-12-14-6-4-3-5-7-14/h3-11,17,24H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid?
1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 91503938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).