N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide

C23H25N3O6 — CID 42568895

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)NCCCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2cc1OC
InChIInChI=1S/C23H25N3O6/c1-29-19-11-14-10-17(26-16(14)13-20(19)30-2)23(28)24-7-3-4-22(27)25-15-5-6-18-21(12-15)32-9-8-31-18/h5-6,10-13,26H,3-4,7-9H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyHTLKFLIOXTZLDO-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.11
Rot. Bonds8

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide (PubChem CID 42568895) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide
PubChem CID42568895
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)NCCCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2cc1OC
InChIInChI=1S/C23H25N3O6/c1-29-19-11-14-10-17(26-16(14)13-20(19)30-2)23(28)24-7-3-4-22(27)25-15-5-6-18-21(12-15)32-9-8-31-18/h5-6,10-13,26H,3-4,7-9H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyHTLKFLIOXTZLDO-UHFFFAOYSA-N
XLogP3.11
TPSA110.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 51339826
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)propanediamide
CID 108943393
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 110370718
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109027867
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,6-dimethoxybenzamide
CID 110370532
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-methoxyphenyl)methylamino]propanamide
CID 109022230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24560978

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide (CID 42568895) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide is COc1cc2cc(C(=O)NCCCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2cc1OC.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide?
The InChIKey is HTLKFLIOXTZLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-29-19-11-14-10-17(26-16(14)13-20(19)30-2)23(28)24-7-3-4-22(27)25-15-5-6-18-21(12-15)32-9-8-31-18/h5-6,10-13,26H,3-4,7-9H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-5,6-dimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 42568895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).