N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

C58H55N9O6 — CID 22490640

IUPACN-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccccc2c1CC(=O)NCC(=O)Nc1ccc(C(c2ccc(NC(=O)CNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)CNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C58H55N9O6/c1-34-46(43-10-4-7-13-49(43)62-34)28-52(68)59-31-55(71)65-40-22-16-37(17-23-40)58(38-18-24-41(25-19-38)66-56(72)32-60-53(69)29-47-35(2)63-50-14-8-5-11-44(47)50)39-20-26-42(27-21-39)67-57(73)33-61-54(70)30-48-36(3)64-51-15-9-6-12-45(48)51/h4-27,58,62-64H,28-33H2,1-3H3,(H,59,68)(H,60,69)(H,61,70)(H,65,71)(H,66,72)(H,67,73)
InChIKeySEJUNKRJHTWNGT-UHFFFAOYSA-N
MW974.13 g/mol
LogP8.13
Rot. Bonds18

About N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (PubChem CID 22490640) has the molecular formula C58H55N9O6 and a molecular weight of 974.13 g/mol. Its IUPAC name is N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
PubChem CID22490640
Molecular FormulaC58H55N9O6
Molecular Weight974.13 g/mol
Exact Mass973.43
IUPAC NameN-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCc1[nH]c2ccccc2c1CC(=O)NCC(=O)Nc1ccc(C(c2ccc(NC(=O)CNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)CNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C58H55N9O6/c1-34-46(43-10-4-7-13-49(43)62-34)28-52(68)59-31-55(71)65-40-22-16-37(17-23-40)58(38-18-24-41(25-19-38)66-56(72)32-60-53(69)29-47-35(2)63-50-14-8-5-11-44(47)50)39-20-26-42(27-21-39)67-57(73)33-61-54(70)30-48-36(3)64-51-15-9-6-12-45(48)51/h4-27,58,62-64H,28-33H2,1-3H3,(H,59,68)(H,60,69)(H,61,70)(H,65,71)(H,66,72)(H,67,73)
InChIKeySEJUNKRJHTWNGT-UHFFFAOYSA-N
XLogP8.13
TPSA221.97 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.13
LogP ≤ 58.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The IUPAC name of N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (CID 22490640) is N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is Cc1[nH]c2ccccc2c1CC(=O)NCC(=O)Nc1ccc(C(c2ccc(NC(=O)CNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)CNC(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The InChIKey is SEJUNKRJHTWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55N9O6/c1-34-46(43-10-4-7-13-49(43)62-34)28-52(68)59-31-55(71)65-40-22-16-37(17-23-40)58(38-18-24-41(25-19-38)66-56(72)32-60-53(69)29-47-35(2)63-50-14-8-5-11-44(47)50)39-20-26-42(27-21-39)67-57(73)33-61-54(70)30-48-36(3)64-51-15-9-6-12-45(48)51/h4-27,58,62-64H,28-33H2,1-3H3,(H,59,68)(H,60,69)(H,61,70)(H,65,71)(H,66,72)(H,67,73).
What are the key properties of N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?
N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 974.13 g/mol, XLogP of 8.13, 18 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[bis[4-[[2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]acetyl]amino]phenyl]methyl]anilino]-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 22490640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).