3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane

C32H46ClN5O4S — CID 155691773

IUPAC3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane
SMILESCC.CCC(/C=C(\N)CSCc1nn2c(c1-c1c(Cl)ccc3c(CCCOC(C)=O)c(COOC)n(C)c13)CCC2)=N\C
InChIInChI=1S/C30H40ClN5O4S.C2H6/c1-6-21(33-3)15-20(32)17-41-18-25-29(26-10-7-13-36(26)34-25)28-24(31)12-11-23-22(9-8-14-39-19(2)37)27(16-40-38-5)35(4)30(23)28;1-2/h11-12,15H,6-10,13-14,16-18,32H2,1-5H3;1-2H3/b20-15-,33-21+;
InChIKeyIFRTUMRIUPIUIA-DBPQFWHTSA-N
MW632.27 g/mol
LogP6.80
Rot. Bonds14

About 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane

3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane (PubChem CID 155691773) has the molecular formula C32H46ClN5O4S and a molecular weight of 632.27 g/mol. Its IUPAC name is 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane.

Molecular Properties

Compound Name3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane
PubChem CID155691773
Molecular FormulaC32H46ClN5O4S
Molecular Weight632.27 g/mol
Exact Mass631.30
IUPAC Name3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane
SMILESCC.CCC(/C=C(\N)CSCc1nn2c(c1-c1c(Cl)ccc3c(CCCOC(C)=O)c(COOC)n(C)c13)CCC2)=N\C
InChIInChI=1S/C30H40ClN5O4S.C2H6/c1-6-21(33-3)15-20(32)17-41-18-25-29(26-10-7-13-36(26)34-25)28-24(31)12-11-23-22(9-8-14-39-19(2)37)27(16-40-38-5)35(4)30(23)28;1-2/h11-12,15H,6-10,13-14,16-18,32H2,1-5H3;1-2H3/b20-15-,33-21+;
InChIKeyIFRTUMRIUPIUIA-DBPQFWHTSA-N
XLogP6.80
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.27
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane with MolForge

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Related Compounds

methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-[[5-(hydroxymethyl)-1-methylpyrazol-3-yl]methylsulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
CID 162533101
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
CID 156503064
methyl 3-(3-acetyloxypropyl)-6-chloro-7-[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]-1-methylindole-2-carboxylate
CID 168800907
6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid
CID 155122538
ethyl 6-chloro-7-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]thiazin-3-yl]-1-methyl-3-[3-(3-methylnaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167711911
methyl 6-chloro-7-[2-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 164761865
methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 162533059
methyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloro-7-[5-ethyl-3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1-methylindole-2-carboxylate
CID 169015767
methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
CID 155257743
methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
CID 155257744
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxamide
CID 150878058
6-chloro-7-[5-[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1-methyl-3-(oxan-2-yloxymethyl)pyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid
CID 135346808

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane?
The IUPAC name of 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane (CID 155691773) is 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane.
What is the SMILES notation for 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane?
The canonical SMILES for 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane is CC.CCC(/C=C(\N)CSCc1nn2c(c1-c1c(Cl)ccc3c(CCCOC(C)=O)c(COOC)n(C)c13)CCC2)=N\C.
What is the InChIKey of 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane?
The InChIKey is IFRTUMRIUPIUIA-DBPQFWHTSA-N. The full InChI is InChI=1S/C30H40ClN5O4S.C2H6/c1-6-21(33-3)15-20(32)17-41-18-25-29(26-10-7-13-36(26)34-25)28-24(31)12-11-23-22(9-8-14-39-19(2)37)27(16-40-38-5)35(4)30(23)28;1-2/h11-12,15H,6-10,13-14,16-18,32H2,1-5H3;1-2H3/b20-15-,33-21+;.
What are the key properties of 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane?
3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane has a molecular weight of 632.27 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[[(Z)-2-amino-4-methyliminohex-2-enyl]sulfanylmethyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-chloro-1-methyl-2-(methylperoxymethyl)indol-3-yl]propyl acetate;ethane is sourced from PubChem (CID 155691773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).