(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C46H41NO5S — CID 126726772

IUPAC(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C46H41NO5S/c1-4-5-8-20-52-40-25-41(53-42(40)24-35-43(48)31-17-14-27(45(50)51)22-34(31)44(35)49)26-15-19-39-33(21-26)30-11-9-13-38(30)47(39)28-16-18-37-32(23-28)29-10-6-7-12-36(29)46(37,2)3/h6-7,10,12,14-19,21-25,30,38H,4-5,8-9,11,13,20H2,1-3H3,(H,50,51)/b35-24+
InChIKeyCVEATPSFIGRNGP-JWHWKPFMSA-N
MW719.90 g/mol
LogP11.24
Rot. Bonds9

About (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 126726772) has the molecular formula C46H41NO5S and a molecular weight of 719.90 g/mol. Its IUPAC name is (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID126726772
Molecular FormulaC46H41NO5S
Molecular Weight719.90 g/mol
Exact Mass719.27
IUPAC Name(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C46H41NO5S/c1-4-5-8-20-52-40-25-41(53-42(40)24-35-43(48)31-17-14-27(45(50)51)22-34(31)44(35)49)26-15-19-39-33(21-26)30-11-9-13-38(30)47(39)28-16-18-37-32(23-28)29-10-6-7-12-36(29)46(37,2)3/h6-7,10,12,14-19,21-25,30,38H,4-5,8-9,11,13,20H2,1-3H3,(H,50,51)/b35-24+
InChIKeyCVEATPSFIGRNGP-JWHWKPFMSA-N
XLogP11.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.90
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 126726772) is (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CCCCCOc1cc(-c2ccc3c(c2)C2CCCC2N3c2ccc3c(c2)-c2ccccc2C3(C)C)sc1/C=C1\C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is CVEATPSFIGRNGP-JWHWKPFMSA-N. The full InChI is InChI=1S/C46H41NO5S/c1-4-5-8-20-52-40-25-41(53-42(40)24-35-43(48)31-17-14-27(45(50)51)22-34(31)44(35)49)26-15-19-39-33(21-26)30-11-9-13-38(30)47(39)28-16-18-37-32(23-28)29-10-6-7-12-36(29)46(37,2)3/h6-7,10,12,14-19,21-25,30,38H,4-5,8-9,11,13,20H2,1-3H3,(H,50,51)/b35-24+.
What are the key properties of (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 719.90 g/mol, XLogP of 11.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[4-(9,9-dimethylfluoren-3-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3-pentoxythiophen-2-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 126726772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).