(5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C34H37N3O2S — CID 145162792

IUPAC(5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)/C(=C\C=C2\N(CCC)c3ccccc3C2(C)Cc2ccc3ccccc3c2)C(=O)N(CC)C1=S
InChIInChI=1S/C34H37N3O2S/c1-5-20-36-29-15-11-10-14-28(29)34(4,23-24-16-17-25-12-8-9-13-26(25)22-24)30(36)19-18-27-31(38)35(7-3)33(40)37(21-6-2)32(27)39/h8-19,22H,5-7,20-21,23H2,1-4H3/b27-18-,30-19+
InChIKeyUVTKXUWHCUPBJA-ZVDXXVHTSA-N
MW551.76 g/mol
LogP6.77
Rot. Bonds8

About (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 145162792) has the molecular formula C34H37N3O2S and a molecular weight of 551.76 g/mol. Its IUPAC name is (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID145162792
Molecular FormulaC34H37N3O2S
Molecular Weight551.76 g/mol
Exact Mass551.26
IUPAC Name(5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)/C(=C\C=C2\N(CCC)c3ccccc3C2(C)Cc2ccc3ccccc3c2)C(=O)N(CC)C1=S
InChIInChI=1S/C34H37N3O2S/c1-5-20-36-29-15-11-10-14-28(29)34(4,23-24-16-17-25-12-8-9-13-26(25)22-24)30(36)19-18-27-31(38)35(7-3)33(40)37(21-6-2)32(27)39/h8-19,22H,5-7,20-21,23H2,1-4H3/b27-18-,30-19+
InChIKeyUVTKXUWHCUPBJA-ZVDXXVHTSA-N
XLogP6.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.76
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 145162792) is (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)/C(=C\C=C2\N(CCC)c3ccccc3C2(C)Cc2ccc3ccccc3c2)C(=O)N(CC)C1=S.
What is the InChIKey of (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UVTKXUWHCUPBJA-ZVDXXVHTSA-N. The full InChI is InChI=1S/C34H37N3O2S/c1-5-20-36-29-15-11-10-14-28(29)34(4,23-24-16-17-25-12-8-9-13-26(25)22-24)30(36)19-18-27-31(38)35(7-3)33(40)37(21-6-2)32(27)39/h8-19,22H,5-7,20-21,23H2,1-4H3/b27-18-,30-19+.
What are the key properties of (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 551.76 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-ethyl-5-[(2E)-2-[3-methyl-3-(naphthalen-2-ylmethyl)-1-propylindol-2-ylidene]ethylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 145162792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).