(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C19H17N3O4 — CID 18138743

IUPAC(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C19H17N3O4/c1-26-18-7-6-12(22(24)25)10-14(18)19(23)21-9-8-17-15(11-21)13-4-2-3-5-16(13)20-17/h2-7,10,20H,8-9,11H2,1H3
InChIKeyICIBDZKDYWCWQI-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.28
Rot. Bonds3

About (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 18138743) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID18138743
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C19H17N3O4/c1-26-18-7-6-12(22(24)25)10-14(18)19(23)21-9-8-17-15(11-21)13-4-2-3-5-16(13)20-17/h2-7,10,20H,8-9,11H2,1H3
InChIKeyICIBDZKDYWCWQI-UHFFFAOYSA-N
XLogP3.28
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30311260
(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 41269062
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
(2-methoxy-5-nitrophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 26283665
2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
CID 46981603
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55791826
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 46541329
(2,6-dimethoxyphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84579345
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
(3,4-dimethoxyphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089557

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 18138743) is (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is ICIBDZKDYWCWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-18-7-6-12(22(24)25)10-14(18)19(23)21-9-8-17-15(11-21)13-4-2-3-5-16(13)20-17/h2-7,10,20H,8-9,11H2,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 351.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 18138743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).