N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

C22H23N3O7 — CID 45370022

IUPACN-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)NC(C)C(=O)Nc3ccc4c(c3)OCO4)[nH]c2c(OC)c1OC
InChIInChI=1S/C22H23N3O7/c1-11(21(26)24-13-5-6-15-16(9-13)32-10-31-15)23-22(27)14-7-12-8-17(28-2)19(29-3)20(30-4)18(12)25-14/h5-9,11,25H,10H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyTYQPYKWOJRNVSW-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.68
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (PubChem CID 45370022) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
PubChem CID45370022
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC NameN-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
SMILESCOc1cc2cc(C(=O)NC(C)C(=O)Nc3ccc4c(c3)OCO4)[nH]c2c(OC)c1OC
InChIInChI=1S/C22H23N3O7/c1-11(21(26)24-13-5-6-15-16(9-13)32-10-31-15)23-22(27)14-7-12-8-17(28-2)19(29-3)20(30-4)18(12)25-14/h5-9,11,25H,10H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyTYQPYKWOJRNVSW-UHFFFAOYSA-N
XLogP2.68
TPSA120.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide
CID 42535642
N-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39877251
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 29127447
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 47020850
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 42580675
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5,7-dimethoxy-1H-indole-2-carboxamide
CID 42942018
N-(4-tert-butylphenyl)-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 47027000
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
5,6,7-trimethoxy-N-(1-naphthalen-1-ylethyl)-1H-indole-2-carboxamide
CID 77386847
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
5,6,7-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-1H-indole-2-carboxamide
CID 29129962

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (CID 45370022) is N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is COc1cc2cc(C(=O)NC(C)C(=O)Nc3ccc4c(c3)OCO4)[nH]c2c(OC)c1OC.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
The InChIKey is TYQPYKWOJRNVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-11(21(26)24-13-5-6-15-16(9-13)32-10-31-15)23-22(27)14-7-12-8-17(28-2)19(29-3)20(30-4)18(12)25-14/h5-9,11,25H,10H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?
N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 45370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).