[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone

C29H29N3O6 — CID 91012791

IUPAC[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc2c(c1)c1c(n2C(=O)c2ccc([N+](=O)[O-])cc2)CN(CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C29H29N3O6/c1-36-22-9-10-25-24(17-22)23-13-15-30(14-12-19-4-11-27(37-2)28(16-19)38-3)18-26(23)31(25)29(33)20-5-7-21(8-6-20)32(34)35/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyBWYYMUIVPGSUFX-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.86
Rot. Bonds8

About [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone

[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone (PubChem CID 91012791) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone
PubChem CID91012791
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Name[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc2c(c1)c1c(n2C(=O)c2ccc([N+](=O)[O-])cc2)CN(CCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C29H29N3O6/c1-36-22-9-10-25-24(17-22)23-13-15-30(14-12-19-4-11-27(37-2)28(16-19)38-3)18-26(23)31(25)29(33)20-5-7-21(8-6-20)32(34)35/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyBWYYMUIVPGSUFX-UHFFFAOYSA-N
XLogP4.86
TPSA96.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone (CID 91012791) is [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone is COc1ccc2c(c1)c1c(n2C(=O)c2ccc([N+](=O)[O-])cc2)CN(CCc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone?
The InChIKey is BWYYMUIVPGSUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-36-22-9-10-25-24(17-22)23-13-15-30(14-12-19-4-11-27(37-2)28(16-19)38-3)18-26(23)31(25)29(33)20-5-7-21(8-6-20)32(34)35/h4-11,16-17H,12-15,18H2,1-3H3.
What are the key properties of [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone?
[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone has a molecular weight of 515.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 91012791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).