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

C21H21N3O5 — CID 41269062

IUPAC(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-3-29-20-11-18(24(26)27)14(10-19(20)28-2)21(25)23-9-8-17-15(12-23)13-6-4-5-7-16(13)22-17/h4-7,10-11,22H,3,8-9,12H2,1-2H3
InChIKeyDZRSZFZIJHBOGX-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.68
Rot. Bonds5

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

(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 41269062) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID41269062
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-3-29-20-11-18(24(26)27)14(10-19(20)28-2)21(25)23-9-8-17-15(12-23)13-6-4-5-7-16(13)22-17/h4-7,10-11,22H,3,8-9,12H2,1-2H3
InChIKeyDZRSZFZIJHBOGX-UHFFFAOYSA-N
XLogP3.68
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55791826
2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30311260
(2,3-dimethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 17464183
(3-methoxy-4-phenylmethoxyphenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 16601283
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
(E)-3-(3,4-diethoxyphenyl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)prop-2-en-1-one
CID 41268548
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
formaldehyde;(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-(3-methylidenepyrrolidin-1-yl)methanone
CID 143515872
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 41269062) is (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is CCOc1cc([N+](=O)[O-])c(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1OC.
What is the InChIKey of (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is DZRSZFZIJHBOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-29-20-11-18(24(26)27)14(10-19(20)28-2)21(25)23-9-8-17-15(12-23)13-6-4-5-7-16(13)22-17/h4-7,10-11,22H,3,8-9,12H2,1-2H3.
What are the key properties of (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 395.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 41269062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).