(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide

C36H41N5O4 — CID 11664428

IUPAC(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C36H41N5O4/c1-23-28(29-21-25(45-2)17-18-31(29)39-23)22-34(43)40-32(15-7-4-8-16-33(37)42)36(44)38-20-19-27-26-13-9-10-14-30(26)41-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,39,41H,4,7-8,15-16,19-20,22H2,1-2H3,(H2,37,42)(H,38,44)(H,40,43)/t32-/m0/s1
InChIKeyPPNPWAYKEYBAKA-YTTGMZPUSA-N
MW607.76 g/mol
LogP5.46
Rot. Bonds15

About (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide

(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide (PubChem CID 11664428) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
PubChem CID11664428
Molecular FormulaC36H41N5O4
Molecular Weight607.76 g/mol
Exact Mass607.32
IUPAC Name(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C36H41N5O4/c1-23-28(29-21-25(45-2)17-18-31(29)39-23)22-34(43)40-32(15-7-4-8-16-33(37)42)36(44)38-20-19-27-26-13-9-10-14-30(26)41-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,39,41H,4,7-8,15-16,19-20,22H2,1-2H3,(H2,37,42)(H,38,44)(H,40,43)/t32-/m0/s1
InChIKeyPPNPWAYKEYBAKA-YTTGMZPUSA-N
XLogP5.46
TPSA142.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
The IUPAC name of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide (CID 11664428) is (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide.
What is the SMILES notation for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
The canonical SMILES for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1.
What is the InChIKey of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
The InChIKey is PPNPWAYKEYBAKA-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-23-28(29-21-25(45-2)17-18-31(29)39-23)22-34(43)40-32(15-7-4-8-16-33(37)42)36(44)38-20-19-27-26-13-9-10-14-30(26)41-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,39,41H,4,7-8,15-16,19-20,22H2,1-2H3,(H2,37,42)(H,38,44)(H,40,43)/t32-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide?
(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide has a molecular weight of 607.76 g/mol, XLogP of 5.46, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide is sourced from PubChem (CID 11664428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).