6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

C49H53F3N8O6 — CID 89400258

IUPAC6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
SMILESCN(CCCCCCN(C)C(=O)C(F)(F)F)C(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CCCCCO)CC5)CC4)CC3
InChIInChI=1S/C49H53F3N8O6/c1-56(20-7-3-4-8-21-57(2)48(66)49(50,51)52)45(63)38-26-32-30-18-23-59(42(30)15-12-35(32)53-38)47(65)40-28-34-31-19-24-60(43(31)16-13-37(34)55-40)46(64)39-27-33-29-17-22-58(41(29)14-11-36(33)54-39)44(62)10-6-5-9-25-61/h11-16,26-28,53-55,61H,3-10,17-25H2,1-2H3
InChIKeySDCNGXJISCAFHX-UHFFFAOYSA-N
MW907.01 g/mol
LogP7.63
Rot. Bonds15

About 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide

6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide (PubChem CID 89400258) has the molecular formula C49H53F3N8O6 and a molecular weight of 907.01 g/mol. Its IUPAC name is 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide.

Molecular Properties

Compound Name6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
PubChem CID89400258
Molecular FormulaC49H53F3N8O6
Molecular Weight907.01 g/mol
Exact Mass906.40
IUPAC Name6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
SMILESCN(CCCCCCN(C)C(=O)C(F)(F)F)C(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CCCCCO)CC5)CC4)CC3
InChIInChI=1S/C49H53F3N8O6/c1-56(20-7-3-4-8-21-57(2)48(66)49(50,51)52)45(63)38-26-32-30-18-23-59(42(30)15-12-35(32)53-38)47(65)40-28-34-31-19-24-60(43(31)16-13-37(34)55-40)46(64)39-27-33-29-17-22-58(41(29)14-11-36(33)54-39)44(62)10-6-5-9-25-61/h11-16,26-28,53-55,61H,3-10,17-25H2,1-2H3
InChIKeySDCNGXJISCAFHX-UHFFFAOYSA-N
XLogP7.63
TPSA169.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.01
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The IUPAC name of 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide (CID 89400258) is 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide.
What is the SMILES notation for 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The canonical SMILES for 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide is CN(CCCCCCN(C)C(=O)C(F)(F)F)C(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)c1cc2c4c(ccc2[nH]1)N(C(=O)c1cc2c5c(ccc2[nH]1)N(C(=O)CCCCCO)CC5)CC4)CC3.
What is the InChIKey of 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
The InChIKey is SDCNGXJISCAFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53F3N8O6/c1-56(20-7-3-4-8-21-57(2)48(66)49(50,51)52)45(63)38-26-32-30-18-23-59(42(30)15-12-35(32)53-38)47(65)40-28-34-31-19-24-60(43(31)16-13-37(34)55-40)46(64)39-27-33-29-17-22-58(41(29)14-11-36(33)54-39)44(62)10-6-5-9-25-61/h11-16,26-28,53-55,61H,3-10,17-25H2,1-2H3.
What are the key properties of 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide?
6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide has a molecular weight of 907.01 g/mol, XLogP of 7.63, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-(6-hydroxyhexanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-N-methyl-N-[6-[methyl-(2,2,2-trifluoroacetyl)amino]hexyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide is sourced from PubChem (CID 89400258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).