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

C23H25N3O7 — CID 42535642

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide
SMILESCOc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n(C)c2c(OC)c1OC
InChIInChI=1S/C23H25N3O7/c1-12(22(27)25-14-6-7-16-17(10-14)33-11-32-16)24-23(28)15-8-13-9-18(29-3)20(30-4)21(31-5)19(13)26(15)2/h6-10,12H,11H2,1-5H3,(H,24,28)(H,25,27)/t12-/m0/s1
InChIKeyYNZOMEYKEVFEQJ-LBPRGKRZSA-N
MW455.47 g/mol
LogP2.69
Rot. Bonds7

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

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide (PubChem CID 42535642) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide
PubChem CID42535642
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide
SMILESCOc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n(C)c2c(OC)c1OC
InChIInChI=1S/C23H25N3O7/c1-12(22(27)25-14-6-7-16-17(10-14)33-11-32-16)24-23(28)15-8-13-9-18(29-3)20(30-4)21(31-5)19(13)26(15)2/h6-10,12H,11H2,1-5H3,(H,24,28)(H,25,27)/t12-/m0/s1
InChIKeyYNZOMEYKEVFEQJ-LBPRGKRZSA-N
XLogP2.69
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
CID 45370022
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
5,6,7-trimethoxy-1-methyl-N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 96565032
5,6,7-trimethoxy-1-methyl-N-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 45369804
(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate
CID 7070047
(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
CID 7070103
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 29127447
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
N-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39877251
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide (CID 42535642) is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide is COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n(C)c2c(OC)c1OC.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide?
The InChIKey is YNZOMEYKEVFEQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-12(22(27)25-14-6-7-16-17(10-14)33-11-32-16)24-23(28)15-8-13-9-18(29-3)20(30-4)21(31-5)19(13)26(15)2/h6-10,12H,11H2,1-5H3,(H,24,28)(H,25,27)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 42535642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).