tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate

C38H42ClN9O4 — CID 167868276

IUPACtert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
SMILESCn1c(Cl)cnc1Cn1c(C(=O)N2CCC(N3CCC(n4cc(-c5cccc6c5N(C(=O)OC(C)(C)C)CC6)nn4)C3=O)CC2)cc2ccccc21
InChIInChI=1S/C38H42ClN9O4/c1-38(2,3)52-37(51)46-18-12-24-9-7-10-27(34(24)46)28-22-48(42-41-28)30-15-19-45(36(30)50)26-13-16-44(17-14-26)35(49)31-20-25-8-5-6-11-29(25)47(31)23-33-40-21-32(39)43(33)4/h5-11,20-22,26,30H,12-19,23H2,1-4H3
InChIKeyAZDWEGMFPVTBAO-UHFFFAOYSA-N
MW724.27 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 167868276) has the molecular formula C38H42ClN9O4 and a molecular weight of 724.27 g/mol. Its IUPAC name is tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID167868276
Molecular FormulaC38H42ClN9O4
Molecular Weight724.27 g/mol
Exact Mass723.30
IUPAC Nametert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
SMILESCn1c(Cl)cnc1Cn1c(C(=O)N2CCC(N3CCC(n4cc(-c5cccc6c5N(C(=O)OC(C)(C)C)CC6)nn4)C3=O)CC2)cc2ccccc21
InChIInChI=1S/C38H42ClN9O4/c1-38(2,3)52-37(51)46-18-12-24-9-7-10-27(34(24)46)28-22-48(42-41-28)30-15-19-45(36(30)50)26-13-16-44(17-14-26)35(49)31-20-25-8-5-6-11-29(25)47(31)23-33-40-21-32(39)43(33)4/h5-11,20-22,26,30H,12-19,23H2,1-4H3
InChIKeyAZDWEGMFPVTBAO-UHFFFAOYSA-N
XLogP5.71
TPSA123.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.27
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[1-[[3-[1-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]piperidin-4-yl]-1,2-oxazol-5-yl]methyl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate
CID 166352100
[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 164610929
3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 166352841
tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
CID 67388898
1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one
CID 166346737
tert-butyl 5-chloro-7-(1,3-dioxoisoindol-2-yl)sulfanyl-2,3-dihydroindole-1-carboxylate
CID 10972059
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 29140119
3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
CID 166344456
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
CID 163221928
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 113255300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate (CID 167868276) is tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate is Cn1c(Cl)cnc1Cn1c(C(=O)N2CCC(N3CCC(n4cc(-c5cccc6c5N(C(=O)OC(C)(C)C)CC6)nn4)C3=O)CC2)cc2ccccc21.
What is the InChIKey of tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is AZDWEGMFPVTBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN9O4/c1-38(2,3)52-37(51)46-18-12-24-9-7-10-27(34(24)46)28-22-48(42-41-28)30-15-19-45(36(30)50)26-13-16-44(17-14-26)35(49)31-20-25-8-5-6-11-29(25)47(31)23-33-40-21-32(39)43(33)4/h5-11,20-22,26,30H,12-19,23H2,1-4H3.
What are the key properties of tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 724.27 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1-[1-[1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]indole-2-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 167868276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).