2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

C30H36BrFN6O4S — CID 162435307

IUPAC2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)Cc3ccc(Br)cc3)CC2)nn1
InChIInChI=1S/C30H36BrFN6O4S/c1-20(2)18-42-30(39)29-28(25-15-24(32)7-8-26(25)34-29)27-17-38(36-35-27)16-21-9-12-37(13-10-21)14-11-33-43(40,41)19-22-3-5-23(31)6-4-22/h3-8,15,17,20-21,33-34H,9-14,16,18-19H2,1-2H3
InChIKeyKJDXPASFEXLPEJ-UHFFFAOYSA-N
MW675.63 g/mol
LogP4.97
Rot. Bonds12

About 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 162435307) has the molecular formula C30H36BrFN6O4S and a molecular weight of 675.63 g/mol. Its IUPAC name is 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
PubChem CID162435307
Molecular FormulaC30H36BrFN6O4S
Molecular Weight675.63 g/mol
Exact Mass674.17
IUPAC Name2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)Cc3ccc(Br)cc3)CC2)nn1
InChIInChI=1S/C30H36BrFN6O4S/c1-20(2)18-42-30(39)29-28(25-15-24(32)7-8-26(25)34-29)27-17-38(36-35-27)16-21-9-12-37(13-10-21)14-11-33-43(40,41)19-22-3-5-23(31)6-4-22/h3-8,15,17,20-21,33-34H,9-14,16,18-19H2,1-2H3
InChIKeyKJDXPASFEXLPEJ-UHFFFAOYSA-N
XLogP4.97
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
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
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
5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
CID 162435354
5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole
CID 175393754
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
ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435280
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
CID 162435508
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169040954
2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435308

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of 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) is 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is CC(C)COC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)Cc3ccc(Br)cc3)CC2)nn1.
What is the InChIKey of 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is KJDXPASFEXLPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrFN6O4S/c1-20(2)18-42-30(39)29-28(25-15-24(32)7-8-26(25)34-29)27-17-38(36-35-27)16-21-9-12-37(13-10-21)14-11-33-43(40,41)19-22-3-5-23(31)6-4-22/h3-8,15,17,20-21,33-34H,9-14,16,18-19H2,1-2H3.
What are the key properties of 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 675.63 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[1-[[1-[2-[(4-bromophenyl)methylsulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 162435307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).