3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide

C25H29N3O4 — CID 41268130

IUPAC3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCc3[nH]c4ccccc4c3C2)C(C)C)c1
InChIInChI=1S/C25H29N3O4/c1-15(2)23(27-24(29)16-11-17(31-3)13-18(12-16)32-4)25(30)28-10-9-22-20(14-28)19-7-5-6-8-21(19)26-22/h5-8,11-13,15,23,26H,9-10,14H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyLPNLFFGDPBSBGB-QHCPKHFHSA-N
MW435.52 g/mol
LogP3.52
Rot. Bonds6

About 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide

3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide (PubChem CID 41268130) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
PubChem CID41268130
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCc3[nH]c4ccccc4c3C2)C(C)C)c1
InChIInChI=1S/C25H29N3O4/c1-15(2)23(27-24(29)16-11-17(31-3)13-18(12-16)32-4)25(30)28-10-9-22-20(14-28)19-7-5-6-8-21(19)26-22/h5-8,11-13,15,23,26H,9-10,14H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyLPNLFFGDPBSBGB-QHCPKHFHSA-N
XLogP3.52
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268073
N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]furan-2-carboxamide
CID 41268134
N-[(2S,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268201
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268205
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]-3-nitrobenzamide
CID 41268166
2-(4-methoxyphenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46603187
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
3-methyl-N-[1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-2-yl]benzamide
CID 42931992
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(3R)-3-methylpiperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 33235124
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2125179
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51491058

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide (CID 41268130) is 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCc3[nH]c4ccccc4c3C2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The InChIKey is LPNLFFGDPBSBGB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-15(2)23(27-24(29)16-11-17(31-3)13-18(12-16)32-4)25(30)28-10-9-22-20(14-28)19-7-5-6-8-21(19)26-22/h5-8,11-13,15,23,26H,9-10,14H2,1-4H3,(H,27,29)/t23-/m0/s1.
What are the key properties of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide has a molecular weight of 435.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide is sourced from PubChem (CID 41268130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).