3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide

C21H22N2O4 — CID 84580879

IUPAC3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
SMILESCOc1cc(C(=O)NC2Cc3[nH]c4ccccc4c3C2)cc(OC)c1OC
InChIInChI=1S/C21H22N2O4/c1-25-18-8-12(9-19(26-2)20(18)27-3)21(24)22-13-10-15-14-6-4-5-7-16(14)23-17(15)11-13/h4-9,13,23H,10-11H2,1-3H3,(H,22,24)
InChIKeyVVIOOZMSBCVYRO-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.09
Rot. Bonds5

About 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide

3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide (PubChem CID 84580879) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
PubChem CID84580879
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
SMILESCOc1cc(C(=O)NC2Cc3[nH]c4ccccc4c3C2)cc(OC)c1OC
InChIInChI=1S/C21H22N2O4/c1-25-18-8-12(9-19(26-2)20(18)27-3)21(24)22-13-10-15-14-6-4-5-7-16(14)23-17(15)11-13/h4-9,13,23H,10-11H2,1-3H3,(H,22,24)
InChIKeyVVIOOZMSBCVYRO-UHFFFAOYSA-N
XLogP3.09
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.09
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

3,4-dimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84580618
methyl N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate
CID 84581597
4-chloro-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84579356
3-fluoro-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84582022
2-(4-methylphenoxy)-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)acetamide
CID 84582542
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
N-(7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)furan-2-carboxamide
CID 84579141
3-(3,4-dimethoxyphenyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84582066
4-fluoro-N-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84579471
N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide
CID 20529236
3-fluoro-N-(7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84582019

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide (CID 84580879) is 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide is COc1cc(C(=O)NC2Cc3[nH]c4ccccc4c3C2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide?
The InChIKey is VVIOOZMSBCVYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-25-18-8-12(9-19(26-2)20(18)27-3)21(24)22-13-10-15-14-6-4-5-7-16(14)23-17(15)11-13/h4-9,13,23H,10-11H2,1-3H3,(H,22,24).
What are the key properties of 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide?
3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide has a molecular weight of 366.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide is sourced from PubChem (CID 84580879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).