N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

C31H32N4O3S — CID 42777781

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccco2)C(=O)c2cccs2)cc1
InChIInChI=1S/C31H32N4O3S/c1-33(2)25-13-11-23(12-14-25)20-34(16-15-24-19-32-28-9-4-3-8-27(24)28)30(36)22-35(21-26-7-5-17-38-26)31(37)29-10-6-18-39-29/h3-14,17-19,32H,15-16,20-22H2,1-2H3
InChIKeyMOOIYIBRSRTHLA-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.80
Rot. Bonds11

About N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide

N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 42777781) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
PubChem CID42777781
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
SMILESCN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccco2)C(=O)c2cccs2)cc1
InChIInChI=1S/C31H32N4O3S/c1-33(2)25-13-11-23(12-14-25)20-34(16-15-24-19-32-28-9-4-3-8-27(24)28)30(36)22-35(21-26-7-5-17-38-26)31(37)29-10-6-18-39-29/h3-14,17-19,32H,15-16,20-22H2,1-2H3
InChIKeyMOOIYIBRSRTHLA-UHFFFAOYSA-N
XLogP5.80
TPSA72.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide (CID 42777781) is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is CN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccco2)C(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is MOOIYIBRSRTHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-33(2)25-13-11-23(12-14-25)20-34(16-15-24-19-32-28-9-4-3-8-27(24)28)30(36)22-35(21-26-7-5-17-38-26)31(37)29-10-6-18-39-29/h3-14,17-19,32H,15-16,20-22H2,1-2H3.
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide?
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 42777781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).