N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide

C26H29N5O5 — CID 73258652

IUPACN-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide
SMILESCC(C)C(NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N5O5/c1-16(2)23(24(32)28-17-7-8-21-22(13-17)36-15-35-21)29-26(34)31-11-9-30(10-12-31)25(33)19-14-27-20-6-4-3-5-18(19)20/h3-8,13-14,16,23,27H,9-12,15H2,1-2H3,(H,28,32)(H,29,34)
InChIKeyUYOYJGBIIXLJCT-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.03
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide

N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide (PubChem CID 73258652) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide
PubChem CID73258652
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide
SMILESCC(C)C(NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N5O5/c1-16(2)23(24(32)28-17-7-8-21-22(13-17)36-15-35-21)29-26(34)31-11-9-30(10-12-31)25(33)19-14-27-20-6-4-3-5-18(19)20/h3-8,13-14,16,23,27H,9-12,15H2,1-2H3,(H,28,32)(H,29,34)
InChIKeyUYOYJGBIIXLJCT-UHFFFAOYSA-N
XLogP3.03
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
CID 17270202
methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 42108624
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 9138264
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51147223
1-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)urea
CID 7616079
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 40855341
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 45491002
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351
4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide
CID 58723887

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide (CID 73258652) is N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide is CC(C)C(NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is UYOYJGBIIXLJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-16(2)23(24(32)28-17-7-8-21-22(13-17)36-15-35-21)29-26(34)31-11-9-30(10-12-31)25(33)19-14-27-20-6-4-3-5-18(19)20/h3-8,13-14,16,23,27H,9-12,15H2,1-2H3,(H,28,32)(H,29,34).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide?
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 73258652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).