6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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

C70H73F3N8O8 — CID 138654516

IUPAC6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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
SMILESCOc1ccc(C(OCCCCCC(=O)N2CCC3=C2C=CC2NC(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)N(C)CCCCCCN(C)C(=O)C(F)(F)F)cc76)cc54)=CC32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C70H73F3N8O8/c1-77(35-12-5-6-13-36-78(2)68(86)70(71,72)73)65(83)58-41-52-50-33-38-80(62(50)30-27-55(52)74-58)67(85)60-43-54-51-34-39-81(63(51)31-28-57(54)76-60)66(84)59-42-53-49-32-37-79(61(49)29-26-56(53)75-59)64(82)17-11-8-14-40-89-69(44-15-9-7-10-16-44,45-18-22-47(87-3)23-19-45)46-20-24-48(88-4)25-21-46/h7,9-10,15-16,18-31,41-43,53,56,74-76H,5-6,8,11-14,17,32-40H2,1-4H3
InChIKeyHOPMYCDACWUOFG-UHFFFAOYSA-N
MW1211.40 g/mol
LogP11.51
Rot. Bonds22

About 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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 138654516) has the molecular formula C70H73F3N8O8 and a molecular weight of 1211.40 g/mol. Its IUPAC name is 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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 CID138654516
Molecular FormulaC70H73F3N8O8
Molecular Weight1211.40 g/mol
Exact Mass1210.55
IUPAC Name6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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
SMILESCOc1ccc(C(OCCCCCC(=O)N2CCC3=C2C=CC2NC(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)N(C)CCCCCCN(C)C(=O)C(F)(F)F)cc76)cc54)=CC32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C70H73F3N8O8/c1-77(35-12-5-6-13-36-78(2)68(86)70(71,72)73)65(83)58-41-52-50-33-38-80(62(50)30-27-55(52)74-58)67(85)60-43-54-51-34-39-81(63(51)31-28-57(54)76-60)66(84)59-42-53-49-32-37-79(61(49)29-26-56(53)75-59)64(82)17-11-8-14-40-89-69(44-15-9-7-10-16-44,45-18-22-47(87-3)23-19-45)46-20-24-48(88-4)25-21-46/h7,9-10,15-16,18-31,41-43,53,56,74-76H,5-6,8,11-14,17,32-40H2,1-4H3
InChIKeyHOPMYCDACWUOFG-UHFFFAOYSA-N
XLogP11.51
TPSA172.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.40
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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 138654516) is 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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 COc1ccc(C(OCCCCCC(=O)N2CCC3=C2C=CC2NC(C(=O)N4CCc5c4ccc4[nH]c(C(=O)N6CCc7c6ccc6[nH]c(C(=O)N(C)CCCCCCN(C)C(=O)C(F)(F)F)cc76)cc54)=CC32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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 HOPMYCDACWUOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H73F3N8O8/c1-77(35-12-5-6-13-36-78(2)68(86)70(71,72)73)65(83)58-41-52-50-33-38-80(62(50)30-27-55(52)74-58)67(85)60-43-54-51-34-39-81(63(51)31-28-57(54)76-60)66(84)59-42-53-49-32-37-79(61(49)29-26-56(53)75-59)64(82)17-11-8-14-40-89-69(44-15-9-7-10-16-44,45-18-22-47(87-3)23-19-45)46-20-24-48(88-4)25-21-46/h7,9-10,15-16,18-31,41-43,53,56,74-76H,5-6,8,11-14,17,32-40H2,1-4H3.
What are the key properties of 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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 1211.40 g/mol, XLogP of 11.51, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexanoyl]-3a,7,8,8b-tetrahydro-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 138654516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).