1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide

C58H81N15O6 — CID 87301432

IUPAC1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide
SMILESCC(C)CCn1cc(-c2c(C(N)=O)n(-c3cc(C(=O)Nc4cc(C(=O)NCCCN5CCN(C)CC5)n(C)c4)n(CCC(C)C)c3)c3ccc(C(N)=O)cc23)cc1C(=O)Nc1cc(C(=O)NCCCN2CCN(C)CC2)n(C)c1
InChIInChI=1S/C58H81N15O6/c1-38(2)13-19-71-34-41(30-49(71)57(78)63-42-31-47(67(7)35-42)55(76)61-15-9-17-69-25-21-65(5)22-26-69)51-45-29-40(53(59)74)11-12-46(45)73(52(51)54(60)75)44-33-50(72(37-44)20-14-39(3)4)58(79)64-43-32-48(68(8)36-43)56(77)62-16-10-18-70-27-23-66(6)24-28-70/h11-12,29-39H,9-10,13-28H2,1-8H3,(H2,59,74)(H2,60,75)(H,61,76)(H,62,77)(H,63,78)(H,64,79)
InChIKeyCNPOGTQUVAKUPX-UHFFFAOYSA-N
MW1084.38 g/mol
LogP5.11
Rot. Bonds24

About 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide

1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide (PubChem CID 87301432) has the molecular formula C58H81N15O6 and a molecular weight of 1084.38 g/mol. Its IUPAC name is 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide.

Molecular Properties

Compound Name1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide
PubChem CID87301432
Molecular FormulaC58H81N15O6
Molecular Weight1084.38 g/mol
Exact Mass1083.65
IUPAC Name1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide
SMILESCC(C)CCn1cc(-c2c(C(N)=O)n(-c3cc(C(=O)Nc4cc(C(=O)NCCCN5CCN(C)CC5)n(C)c4)n(CCC(C)C)c3)c3ccc(C(N)=O)cc23)cc1C(=O)Nc1cc(C(=O)NCCCN2CCN(C)CC2)n(C)c1
InChIInChI=1S/C58H81N15O6/c1-38(2)13-19-71-34-41(30-49(71)57(78)63-42-31-47(67(7)35-42)55(76)61-15-9-17-69-25-21-65(5)22-26-69)51-45-29-40(53(59)74)11-12-46(45)73(52(51)54(60)75)44-33-50(72(37-44)20-14-39(3)4)58(79)64-43-32-48(68(8)36-43)56(77)62-16-10-18-70-27-23-66(6)24-28-70/h11-12,29-39H,9-10,13-28H2,1-8H3,(H2,59,74)(H2,60,75)(H,61,76)(H,62,77)(H,63,78)(H,64,79)
InChIKeyCNPOGTQUVAKUPX-UHFFFAOYSA-N
XLogP5.11
TPSA240.19 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.38
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide with MolForge

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Related Compounds

4-formamido-1-methyl-N-[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 3009898
1-methyl-4-[[1-(3-methylbutyl)-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 67181919
4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 3009871
4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 44626463
4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
CID 60712476
1-N,4-N-bis[5-[(5-amino-5-iminopentyl)carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-2,5-dimethylbenzene-1,4-dicarboxamide
CID 22056418
1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 44627929
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
N-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-ylbenzamide
CID 59186291
3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide
CID 101065005
N-[3-(dimethylamino)propyl]-1-methyl-4-[[1-(3-methylbutyl)-4-[(2-methyl-5-nitrothiophene-3-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 67184466
1-[4-[(2-chlorobenzoyl)amino]phenyl]-5-N-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4,5-dicarboxamide
CID 118419512

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
The IUPAC name of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide (CID 87301432) is 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide.
What is the SMILES notation for 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
The canonical SMILES for 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide is CC(C)CCn1cc(-c2c(C(N)=O)n(-c3cc(C(=O)Nc4cc(C(=O)NCCCN5CCN(C)CC5)n(C)c4)n(CCC(C)C)c3)c3ccc(C(N)=O)cc23)cc1C(=O)Nc1cc(C(=O)NCCCN2CCN(C)CC2)n(C)c1.
What is the InChIKey of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
The InChIKey is CNPOGTQUVAKUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H81N15O6/c1-38(2)13-19-71-34-41(30-49(71)57(78)63-42-31-47(67(7)35-42)55(76)61-15-9-17-69-25-21-65(5)22-26-69)51-45-29-40(53(59)74)11-12-46(45)73(52(51)54(60)75)44-33-50(72(37-44)20-14-39(3)4)58(79)64-43-32-48(68(8)36-43)56(77)62-16-10-18-70-27-23-66(6)24-28-70/h11-12,29-39H,9-10,13-28H2,1-8H3,(H2,59,74)(H2,60,75)(H,61,76)(H,62,77)(H,63,78)(H,64,79).
What are the key properties of 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide?
1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide has a molecular weight of 1084.38 g/mol, XLogP of 5.11, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(3-methylbutyl)-5-[[1-methyl-5-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]indole-2,5-dicarboxamide is sourced from PubChem (CID 87301432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).