N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C21H21N3O5 — CID 29127447

IUPACN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C21H21N3O5/c1-12(20(25)23-13-6-7-18-19(10-13)29-9-8-28-18)22-21(26)16-11-14-15(24-16)4-3-5-17(14)27-2/h3-7,10-12,24H,8-9H2,1-2H3,(H,22,26)(H,23,25)/t12-/m0/s1
InChIKeyAFRQACJMOLKJAK-LBPRGKRZSA-N
MW395.42 g/mol
LogP2.70
Rot. Bonds5

About N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 29127447) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID29127447
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc12
InChIInChI=1S/C21H21N3O5/c1-12(20(25)23-13-6-7-18-19(10-13)29-9-8-28-18)22-21(26)16-11-14-15(24-16)4-3-5-17(14)27-2/h3-7,10-12,24H,8-9H2,1-2H3,(H,22,26)(H,23,25)/t12-/m0/s1
InChIKeyAFRQACJMOLKJAK-LBPRGKRZSA-N
XLogP2.70
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1H-indole-2-carboxamide
CID 110863295
N-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
N-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39877251
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 124861217
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2085926
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-methoxy-4-propan-2-yloxybenzamide
CID 2980923
N-(4-cyanophenyl)-4-methoxy-1H-indole-2-carboxamide
CID 110864886
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 17498842

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 29127447) is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc12.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is AFRQACJMOLKJAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12(20(25)23-13-6-7-18-19(10-13)29-9-8-28-18)22-21(26)16-11-14-15(24-16)4-3-5-17(14)27-2/h3-7,10-12,24H,8-9H2,1-2H3,(H,22,26)(H,23,25)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 29127447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).