(2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid

C49H45NO4S — CID 126726712

IUPAC(2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)ccc21
InChIInChI=1S/C49H45NO4S/c1-3-5-25-49(26-6-4-2)41-15-8-7-12-34(41)38-29-32(19-22-42(38)49)50-43-16-10-13-35(43)39-27-30(18-23-44(39)50)45-24-20-33(55-45)11-9-14-37-46(51)36-21-17-31(48(53)54)28-40(36)47(37)52/h7-9,11-12,14-15,17-24,27-29,35,43H,3-6,10,13,16,25-26H2,1-2H3,(H,53,54)/b11-9+,37-14+
InChIKeyKOFRCGJPHLQYFU-BDSXFKIZSA-N
MW743.97 g/mol
LogP12.57
Rot. Bonds11

About (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726712) has the molecular formula C49H45NO4S and a molecular weight of 743.97 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726712
Molecular FormulaC49H45NO4S
Molecular Weight743.97 g/mol
Exact Mass743.31
IUPAC Name(2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)ccc21
InChIInChI=1S/C49H45NO4S/c1-3-5-25-49(26-6-4-2)41-15-8-7-12-34(41)38-29-32(19-22-42(38)49)50-43-16-10-13-35(43)39-27-30(18-23-44(39)50)45-24-20-33(55-45)11-9-14-37-46(51)36-21-17-31(48(53)54)28-40(36)47(37)52/h7-9,11-12,14-15,17-24,27-29,35,43H,3-6,10,13,16,25-26H2,1-2H3,(H,53,54)/b11-9+,37-14+
InChIKeyKOFRCGJPHLQYFU-BDSXFKIZSA-N
XLogP12.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.97
LogP ≤ 512.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726712) is (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is CCCCC1(CCCC)c2ccccc2-c2cc(N3c4ccc(-c5ccc(/C=C/C=C6\C(=O)c7ccc(C(=O)O)cc7C6=O)s5)cc4C4CCCC43)ccc21.
What is the InChIKey of (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is KOFRCGJPHLQYFU-BDSXFKIZSA-N. The full InChI is InChI=1S/C49H45NO4S/c1-3-5-25-49(26-6-4-2)41-15-8-7-12-34(41)38-29-32(19-22-42(38)49)50-43-16-10-13-35(43)39-27-30(18-23-44(39)50)45-24-20-33(55-45)11-9-14-37-46(51)36-21-17-31(48(53)54)28-40(36)47(37)52/h7-9,11-12,14-15,17-24,27-29,35,43H,3-6,10,13,16,25-26H2,1-2H3,(H,53,54)/b11-9+,37-14+.
What are the key properties of (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 743.97 g/mol, XLogP of 12.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-[5-[4-(9,9-dibutylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophen-2-yl]prop-2-enylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).