3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate

C25H41FN6O2 — CID 163853091

IUPAC3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate
SMILESCC(C)CCOC(=O)C1=C(C(N)=CN(N)CC2CCN(CCN)CC2)C2=CC(F)=CCC2(C)N1
InChIInChI=1S/C25H41FN6O2/c1-17(2)7-13-34-24(33)23-22(20-14-19(26)4-8-25(20,3)30-23)21(28)16-32(29)15-18-5-10-31(11-6-18)12-9-27/h4,14,16-18,30H,5-13,15,27-29H2,1-3H3
InChIKeyOWADFRHHJZECDG-UHFFFAOYSA-N
MW476.64 g/mol
LogP2.02
Rot. Bonds10

About 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate

3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate (PubChem CID 163853091) has the molecular formula C25H41FN6O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate
PubChem CID163853091
Molecular FormulaC25H41FN6O2
Molecular Weight476.64 g/mol
Exact Mass476.33
IUPAC Name3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate
SMILESCC(C)CCOC(=O)C1=C(C(N)=CN(N)CC2CCN(CCN)CC2)C2=CC(F)=CCC2(C)N1
InChIInChI=1S/C25H41FN6O2/c1-17(2)7-13-34-24(33)23-22(20-14-19(26)4-8-25(20,3)30-23)21(28)16-32(29)15-18-5-10-31(11-6-18)12-9-27/h4,14,16-18,30H,5-13,15,27-29H2,1-3H3
InChIKeyOWADFRHHJZECDG-UHFFFAOYSA-N
XLogP2.02
TPSA122.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N,2-dimethylpropan-1-amine
CID 115214466
2-methylpropyl 3-[(Z)-1-amino-2-[amino-[[1-[2-[(3-bromophenyl)methylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
CID 166940387
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]-N-methylacetamide
CID 71304532
4-amino-N-[[1-(3-methylbutyl)piperidin-4-yl]methyl]butanamide;dihydrochloride
CID 119898914
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(cyclopropylmethyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940698
2-methylpropyl 3-[(Z)-1-amino-2-[amino-[(1-sulfanylpiperidin-4-yl)methyl]amino]ethenyl]-5-methyl-1H-indole-2-carboxylate
CID 166940716
2-amino-2-cyclopropyl-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 54873596
N-[2-[4-[[[(Z)-2-(2-acetyl-5-fluoro-1H-indol-3-yl)-2-aminoethenyl]-aminoamino]methyl]piperidin-1-yl]ethyl]-6-methyl-4-(2-methylpropyl)cyclohexa-2,4-diene-1-sulfonamide
CID 162435083
3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1355681
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553911
benzyl N-[[1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566579

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate?
The IUPAC name of 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate (CID 163853091) is 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate?
The canonical SMILES for 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate is CC(C)CCOC(=O)C1=C(C(N)=CN(N)CC2CCN(CCN)CC2)C2=CC(F)=CCC2(C)N1.
What is the InChIKey of 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate?
The InChIKey is OWADFRHHJZECDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41FN6O2/c1-17(2)7-13-34-24(33)23-22(20-14-19(26)4-8-25(20,3)30-23)21(28)16-32(29)15-18-5-10-31(11-6-18)12-9-27/h4,14,16-18,30H,5-13,15,27-29H2,1-3H3.
What are the key properties of 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate?
3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate has a molecular weight of 476.64 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-[1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-7a-methyl-1,7-dihydroindole-2-carboxylate is sourced from PubChem (CID 163853091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).