2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide

C50H57N7O2 — CID 143552779

IUPAC2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
SMILESCc1ccc(-c2cc(C3CCCC(N(C)CCNC(=O)Cn4ccc5ccc(-c6ccc(C#N)cc6)cc54)C3)c3ccn(CC(=O)NC(C)CN4CCCC4)c3c2)cc1
InChIInChI=1S/C50H57N7O2/c1-35-9-13-39(14-10-35)43-28-46(45-20-25-57(48(45)30-43)34-50(59)53-36(2)32-55-22-4-5-23-55)42-7-6-8-44(27-42)54(3)26-21-52-49(58)33-56-24-19-40-17-18-41(29-47(40)56)38-15-11-37(31-51)12-16-38/h9-20,24-25,28-30,36,42,44H,4-8,21-23,26-27,32-34H2,1-3H3,(H,52,58)(H,53,59)
InChIKeyRBSWLERMHTWWQY-UHFFFAOYSA-N
MW788.05 g/mol
LogP8.48
Rot. Bonds14

About 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide

2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide (PubChem CID 143552779) has the molecular formula C50H57N7O2 and a molecular weight of 788.05 g/mol. Its IUPAC name is 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
PubChem CID143552779
Molecular FormulaC50H57N7O2
Molecular Weight788.05 g/mol
Exact Mass787.46
IUPAC Name2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
SMILESCc1ccc(-c2cc(C3CCCC(N(C)CCNC(=O)Cn4ccc5ccc(-c6ccc(C#N)cc6)cc54)C3)c3ccn(CC(=O)NC(C)CN4CCCC4)c3c2)cc1
InChIInChI=1S/C50H57N7O2/c1-35-9-13-39(14-10-35)43-28-46(45-20-25-57(48(45)30-43)34-50(59)53-36(2)32-55-22-4-5-23-55)42-7-6-8-44(27-42)54(3)26-21-52-49(58)33-56-24-19-40-17-18-41(29-47(40)56)38-15-11-37(31-51)12-16-38/h9-20,24-25,28-30,36,42,44H,4-8,21-23,26-27,32-34H2,1-3H3,(H,52,58)(H,53,59)
InChIKeyRBSWLERMHTWWQY-UHFFFAOYSA-N
XLogP8.48
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide with MolForge

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Related Compounds

Ruxotemitide
CID 46200994
Me-D-Phe-D-Trp(Bu)(Bu)-Phe-D-Trp(Bu)(Bu)-Leu-NH2
CID 145953375
2-(3-Cyano-indol-1-yl)-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
CID 648226
Ac-Phe-[Orn-Pro-cha-Trp-1Ni]
CID 25108851
Ac-Phe-[Orn-Pro-cha-Trp-2Ni]
CID 44417227
(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]-methylamino]phenyl]pyrrolidine-2-carboxamide
CID 118735142
(2S)-N-[4-[[3-cyano-1-(2-methylpropyl)indol-5-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 118735145
US10723742, Example 231
CID 135339692
US10723742, Example 232
CID 135339804
N-benzyl-2-(6-cyano-1H-indol-1-yl)acetamide
CID 848453
(6aR,9R)-N-phenyl-9-(pyrrolidine-1-carbonyl)-4-(2-pyrrolidin-1-ylethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-7-carboxamide
CID 56673945
cyclo[N(PrPh)Gly-Trp-D-Phe-Trp-Phe-D-Pro]
CID 137654154

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide?
The IUPAC name of 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide (CID 143552779) is 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide.
What is the SMILES notation for 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide?
The canonical SMILES for 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide is Cc1ccc(-c2cc(C3CCCC(N(C)CCNC(=O)Cn4ccc5ccc(-c6ccc(C#N)cc6)cc54)C3)c3ccn(CC(=O)NC(C)CN4CCCC4)c3c2)cc1.
What is the InChIKey of 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide?
The InChIKey is RBSWLERMHTWWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N7O2/c1-35-9-13-39(14-10-35)43-28-46(45-20-25-57(48(45)30-43)34-50(59)53-36(2)32-55-22-4-5-23-55)42-7-6-8-44(27-42)54(3)26-21-52-49(58)33-56-24-19-40-17-18-41(29-47(40)56)38-15-11-37(31-51)12-16-38/h9-20,24-25,28-30,36,42,44H,4-8,21-23,26-27,32-34H2,1-3H3,(H,52,58)(H,53,59).
What are the key properties of 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide?
2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide has a molecular weight of 788.05 g/mol, XLogP of 8.48, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[[2-[6-(4-cyanophenyl)indol-1-yl]acetyl]amino]ethyl-methylamino]cyclohexyl]-6-(4-methylphenyl)indol-1-yl]-N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide is sourced from PubChem (CID 143552779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).