2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate

C58H57F3N10O9 — CID 162562938

IUPAC2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate
SMILESCC(C)COC(=O)Nc1cc(-c2ccc(C(C#N)=C3CCN(C(=O)C(=O)c4c[nH]c5c(NC(=O)NC6CCN(C(=O)C(F)(F)F)CC6)cccc45)CC3)cc2)cc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C58H57F3N10O9/c1-33(2)32-80-57(79)67-47-27-39(26-42-45(30-64-49(42)47)51(73)54(76)71-25-24-70(31-34(71)3)52(74)38-8-5-4-6-9-38)35-12-14-36(15-13-35)43(28-62)37-16-20-68(21-17-37)53(75)50(72)44-29-63-48-41(44)10-7-11-46(48)66-56(78)65-40-18-22-69(23-19-40)55(77)58(59,60)61/h4-15,26-27,29-30,33-34,40,63-64H,16-25,31-32H2,1-3H3,(H,67,79)(H2,65,66,78)/t34-/m1/s1
InChIKeyKMJNRMKFZZDEEG-UUWRZZSWSA-N
MW1095.15 g/mol
LogP8.53
Rot. Bonds12

About 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate

2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate (PubChem CID 162562938) has the molecular formula C58H57F3N10O9 and a molecular weight of 1095.15 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate
PubChem CID162562938
Molecular FormulaC58H57F3N10O9
Molecular Weight1095.15 g/mol
Exact Mass1094.43
IUPAC Name2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate
SMILESCC(C)COC(=O)Nc1cc(-c2ccc(C(C#N)=C3CCN(C(=O)C(=O)c4c[nH]c5c(NC(=O)NC6CCN(C(=O)C(F)(F)F)CC6)cccc45)CC3)cc2)cc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C58H57F3N10O9/c1-33(2)32-80-57(79)67-47-27-39(26-42-45(30-64-49(42)47)51(73)54(76)71-25-24-70(31-34(71)3)52(74)38-8-5-4-6-9-38)35-12-14-36(15-13-35)43(28-62)37-16-20-68(21-17-37)53(75)50(72)44-29-63-48-41(44)10-7-11-46(48)66-56(78)65-40-18-22-69(23-19-40)55(77)58(59,60)61/h4-15,26-27,29-30,33-34,40,63-64H,16-25,31-32H2,1-3H3,(H,67,79)(H2,65,66,78)/t34-/m1/s1
InChIKeyKMJNRMKFZZDEEG-UUWRZZSWSA-N
XLogP8.53
TPSA250.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.15
LogP ≤ 58.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate (CID 162562938) is 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate is CC(C)COC(=O)Nc1cc(-c2ccc(C(C#N)=C3CCN(C(=O)C(=O)c4c[nH]c5c(NC(=O)NC6CCN(C(=O)C(F)(F)F)CC6)cccc45)CC3)cc2)cc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate?
The InChIKey is KMJNRMKFZZDEEG-UUWRZZSWSA-N. The full InChI is InChI=1S/C58H57F3N10O9/c1-33(2)32-80-57(79)67-47-27-39(26-42-45(30-64-49(42)47)51(73)54(76)71-25-24-70(31-34(71)3)52(74)38-8-5-4-6-9-38)35-12-14-36(15-13-35)43(28-62)37-16-20-68(21-17-37)53(75)50(72)44-29-63-48-41(44)10-7-11-46(48)66-56(78)65-40-18-22-69(23-19-40)55(77)58(59,60)61/h4-15,26-27,29-30,33-34,40,63-64H,16-25,31-32H2,1-3H3,(H,67,79)(H2,65,66,78)/t34-/m1/s1.
What are the key properties of 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate?
2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate has a molecular weight of 1095.15 g/mol, XLogP of 8.53, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-[4-[cyano-[1-[2-oxo-2-[7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamoylamino]-1H-indol-3-yl]acetyl]piperidin-4-ylidene]methyl]phenyl]-1H-indol-7-yl]carbamate is sourced from PubChem (CID 162562938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).