N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide

C38H42F3N5O4 — CID 164884069

IUPACN'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide
SMILESCc1cc2occ(CN(CCCNC(=O)CCC(N)=O)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C38H42F3N5O4/c1-25-18-32-34(19-26(25)2)50-24-28(37(32)49)22-45(15-7-14-43-36(48)13-12-35(42)47)17-16-44(3)21-27-23-46(33-11-5-4-10-31(27)33)30-9-6-8-29(20-30)38(39,40)41/h4-6,8-11,18-20,23-24H,7,12-17,21-22H2,1-3H3,(H2,42,47)(H,43,48)
InChIKeyKRFVWLQJNYHZIQ-UHFFFAOYSA-N
MW689.78 g/mol
LogP6.08
Rot. Bonds15

About N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide

N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide (PubChem CID 164884069) has the molecular formula C38H42F3N5O4 and a molecular weight of 689.78 g/mol. Its IUPAC name is N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide.

Molecular Properties

Compound NameN'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide
PubChem CID164884069
Molecular FormulaC38H42F3N5O4
Molecular Weight689.78 g/mol
Exact Mass689.32
IUPAC NameN'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide
SMILESCc1cc2occ(CN(CCCNC(=O)CCC(N)=O)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C38H42F3N5O4/c1-25-18-32-34(19-26(25)2)50-24-28(37(32)49)22-45(15-7-14-43-36(48)13-12-35(42)47)17-16-44(3)21-27-23-46(33-11-5-4-10-31(27)33)30-9-6-8-29(20-30)38(39,40)41/h4-6,8-11,18-20,23-24H,7,12-17,21-22H2,1-3H3,(H2,42,47)(H,43,48)
InChIKeyKRFVWLQJNYHZIQ-UHFFFAOYSA-N
XLogP6.08
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide?
The IUPAC name of N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide (CID 164884069) is N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide.
What is the SMILES notation for N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide?
The canonical SMILES for N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide is Cc1cc2occ(CN(CCCNC(=O)CCC(N)=O)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.
What is the InChIKey of N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide?
The InChIKey is KRFVWLQJNYHZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O4/c1-25-18-32-34(19-26(25)2)50-24-28(37(32)49)22-45(15-7-14-43-36(48)13-12-35(42)47)17-16-44(3)21-27-23-46(33-11-5-4-10-31(27)33)30-9-6-8-29(20-30)38(39,40)41/h4-6,8-11,18-20,23-24H,7,12-17,21-22H2,1-3H3,(H2,42,47)(H,43,48).
What are the key properties of N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide?
N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide has a molecular weight of 689.78 g/mol, XLogP of 6.08, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(6,7-dimethyl-4-oxochromen-3-yl)methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]ethyl]amino]propyl]butanediamide is sourced from PubChem (CID 164884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).