1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone

C29H30N2O — CID 145105672

IUPAC1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
SMILESC=CCn1cc(C(=C)C)c2cc(CC(=C)Cn3cc(C(C)=O)c4cc(C)ccc43)ccc21
InChIInChI=1S/C29H30N2O/c1-7-12-30-17-26(19(2)3)25-15-23(9-11-28(25)30)13-21(5)16-31-18-27(22(6)32)24-14-20(4)8-10-29(24)31/h7-11,14-15,17-18H,1-2,5,12-13,16H2,3-4,6H3
InChIKeyDPUWRIKKVLDZFS-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.13
Rot. Bonds8

About 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone

1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone (PubChem CID 145105672) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
PubChem CID145105672
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
SMILESC=CCn1cc(C(=C)C)c2cc(CC(=C)Cn3cc(C(C)=O)c4cc(C)ccc43)ccc21
InChIInChI=1S/C29H30N2O/c1-7-12-30-17-26(19(2)3)25-15-23(9-11-28(25)30)13-21(5)16-31-18-27(22(6)32)24-14-20(4)8-10-29(24)31/h7-11,14-15,17-18H,1-2,5,12-13,16H2,3-4,6H3
InChIKeyDPUWRIKKVLDZFS-UHFFFAOYSA-N
XLogP7.13
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone (CID 145105672) is 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone is C=CCn1cc(C(=C)C)c2cc(CC(=C)Cn3cc(C(C)=O)c4cc(C)ccc43)ccc21.
What is the InChIKey of 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
The InChIKey is DPUWRIKKVLDZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c1-7-12-30-17-26(19(2)3)25-15-23(9-11-28(25)30)13-21(5)16-31-18-27(22(6)32)24-14-20(4)8-10-29(24)31/h7-11,14-15,17-18H,1-2,5,12-13,16H2,3-4,6H3.
What are the key properties of 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone has a molecular weight of 422.57 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone is sourced from PubChem (CID 145105672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).