2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate

C31H38F4IN5O4S — CID 162435522

IUPAC2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(I)CC1CCN(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H38F4IN5O4S/c1-20(2)18-45-30(42)29-28(25-15-24(32)7-8-27(25)39-29)26(37)17-41(36)16-21-9-12-40(13-10-21)14-11-38-46(43,44)19-22-3-5-23(6-4-22)31(33,34)35/h3-8,15,17,20-21,38-39H,9-14,16,18-19,37H2,1-2H3/b26-17-
InChIKeyCCHNUORTJMPOIE-ONUIUJJFSA-N
MW779.64 g/mol
LogP5.88
Rot. Bonds13

About 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate

2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 162435522) has the molecular formula C31H38F4IN5O4S and a molecular weight of 779.64 g/mol. Its IUPAC name is 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
PubChem CID162435522
Molecular FormulaC31H38F4IN5O4S
Molecular Weight779.64 g/mol
Exact Mass779.16
IUPAC Name2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(I)CC1CCN(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H38F4IN5O4S/c1-20(2)18-45-30(42)29-28(25-15-24(32)7-8-27(25)39-29)26(37)17-41(36)16-21-9-12-40(13-10-21)14-11-38-46(43,44)19-22-3-5-23(6-4-22)31(33,34)35/h3-8,15,17,20-21,38-39H,9-14,16,18-19,37H2,1-2H3/b26-17-
InChIKeyCCHNUORTJMPOIE-ONUIUJJFSA-N
XLogP5.88
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.64
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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
2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435307
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
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 5-fluoro-3-[1-[[1-[2-[[4-(2-methylpropyl)phenyl]sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435646
1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
CID 166940705
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435386
[4-[2-(methanesulfonamido)ethyl]piperazin-1-yl]methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate
CID 139612486
ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435124
[3-[(Z)-1-amino-2-[amino-[[1-(2-aminoethyl)piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]methanol
CID 166940736
2-methylpropyl 3-[1-[[1-[[3-chloro-4-(2-methoxy-5-methylphenyl)phenyl]methyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435408
2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435148

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate (CID 162435522) is 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(I)CC1CCN(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is CCHNUORTJMPOIE-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H38F4IN5O4S/c1-20(2)18-45-30(42)29-28(25-15-24(32)7-8-27(25)39-29)26(37)17-41(36)16-21-9-12-40(13-10-21)14-11-38-46(43,44)19-22-3-5-23(6-4-22)31(33,34)35/h3-8,15,17,20-21,38-39H,9-14,16,18-19,37H2,1-2H3/b26-17-.
What are the key properties of 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate?
2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 779.64 g/mol, XLogP of 5.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(Z)-1-amino-2-[iodo-[[1-[2-[[4-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 162435522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).