N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide

C30H36N3O6+ — CID 54528616

IUPACN-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide
SMILESCOc1ccc2c(c1)C(CCN(C(C)=O)C1CO1)C(c1cc3c(cc1OC)C(CCC(C)=O)CN3)=[N+]2C(C)=O
InChIInChI=1S/C30H36N3O6/c1-17(34)6-7-20-15-31-26-13-25(28(38-5)14-23(20)26)30-22(10-11-32(18(2)35)29-16-39-29)24-12-21(37-4)8-9-27(24)33(30)19(3)36/h8-9,12-14,20,22,29,31H,6-7,10-11,15-16H2,1-5H3/q+1
InChIKeyDEIIEEXJHTUTDZ-UHFFFAOYSA-N
MW534.63 g/mol
LogP3.95
Rot. Bonds10

About N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide

N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide (PubChem CID 54528616) has the molecular formula C30H36N3O6+ and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide
PubChem CID54528616
Molecular FormulaC30H36N3O6+
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC NameN-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide
SMILESCOc1ccc2c(c1)C(CCN(C(C)=O)C1CO1)C(c1cc3c(cc1OC)C(CCC(C)=O)CN3)=[N+]2C(C)=O
InChIInChI=1S/C30H36N3O6/c1-17(34)6-7-20-15-31-26-13-25(28(38-5)14-23(20)26)30-22(10-11-32(18(2)35)29-16-39-29)24-12-21(37-4)8-9-27(24)33(30)19(3)36/h8-9,12-14,20,22,29,31H,6-7,10-11,15-16H2,1-5H3/q+1
InChIKeyDEIIEEXJHTUTDZ-UHFFFAOYSA-N
XLogP3.95
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide?
The IUPAC name of N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide (CID 54528616) is N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide.
What is the SMILES notation for N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide?
The canonical SMILES for N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide is COc1ccc2c(c1)C(CCN(C(C)=O)C1CO1)C(c1cc3c(cc1OC)C(CCC(C)=O)CN3)=[N+]2C(C)=O.
What is the InChIKey of N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide?
The InChIKey is DEIIEEXJHTUTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N3O6/c1-17(34)6-7-20-15-31-26-13-25(28(38-5)14-23(20)26)30-22(10-11-32(18(2)35)29-16-39-29)24-12-21(37-4)8-9-27(24)33(30)19(3)36/h8-9,12-14,20,22,29,31H,6-7,10-11,15-16H2,1-5H3/q+1.
What are the key properties of N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide?
N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide has a molecular weight of 534.63 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-acetyl-5-methoxy-2-[5-methoxy-3-(3-oxobutyl)-2,3-dihydro-1H-indol-6-yl]-3H-indol-1-ium-3-yl]ethyl]-N-(oxiran-2-yl)acetamide is sourced from PubChem (CID 54528616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).