2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C48H51N5S — CID 123544251

IUPAC2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC(=Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1sc(CN2CCc3c(c4cc(C)ccc4n3C3=C(c4ccc5c(ccn5C)c4)CCC3)C2)cc1C
InChIInChI=1S/C48H51N5S/c1-30-10-13-43-38(22-30)40-28-49(5)19-17-44(40)52(43)26-33(4)48-32(3)24-36(54-48)27-51-21-18-47-41(29-51)39-23-31(2)11-14-46(39)53(47)45-9-7-8-37(45)34-12-15-42-35(25-34)16-20-50(42)6/h10-16,20,22-26H,7-9,17-19,21,27-29H2,1-6H3
InChIKeyNBQUXBCZBSWQRZ-UHFFFAOYSA-N
MW730.04 g/mol
LogP11.19
Rot. Bonds6

About 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 123544251) has the molecular formula C48H51N5S and a molecular weight of 730.04 g/mol. Its IUPAC name is 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID123544251
Molecular FormulaC48H51N5S
Molecular Weight730.04 g/mol
Exact Mass729.39
IUPAC Name2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC(=Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1sc(CN2CCc3c(c4cc(C)ccc4n3C3=C(c4ccc5c(ccn5C)c4)CCC3)C2)cc1C
InChIInChI=1S/C48H51N5S/c1-30-10-13-43-38(22-30)40-28-49(5)19-17-44(40)52(43)26-33(4)48-32(3)24-36(54-48)27-51-21-18-47-41(29-51)39-23-31(2)11-14-46(39)53(47)45-9-7-8-37(45)34-12-15-42-35(25-34)16-20-50(42)6/h10-16,20,22-26H,7-9,17-19,21,27-29H2,1-6H3
InChIKeyNBQUXBCZBSWQRZ-UHFFFAOYSA-N
XLogP11.19
TPSA21.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.04
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
1-[2-(piperidin-1-yl)ethyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329363
1-[3-(piperidin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329365
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
1-methyl-3-[(1-methyl-1H-indol-3-yl)(thien-2-yl)methyl]-1H-indole
CID 5087383
5-(1H-indol-5-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142655
US11420958, Ex. No. 228
CID 150976112
US11420958, Ex. No. 225
CID 154640017
2-Benzyl-9-(3-phenylpropyl)-1-thiophen-3-ylpyrido[3,4-b]indol-2-ium bromide
CID 71740052
2-[1-[2-(4-Methylpiperazin-1-yl)ethyl]indol-5-yl]-5-(1-pyrrolidin-1-ylcyclohexyl)-1,3-thiazole
CID 168286006

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 123544251) is 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CC(=Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1sc(CN2CCc3c(c4cc(C)ccc4n3C3=C(c4ccc5c(ccn5C)c4)CCC3)C2)cc1C.
What is the InChIKey of 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is NBQUXBCZBSWQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N5S/c1-30-10-13-43-38(22-30)40-28-49(5)19-17-44(40)52(43)26-33(4)48-32(3)24-36(54-48)27-51-21-18-47-41(29-51)39-23-31(2)11-14-46(39)53(47)45-9-7-8-37(45)34-12-15-42-35(25-34)16-20-50(42)6/h10-16,20,22-26H,7-9,17-19,21,27-29H2,1-6H3.
What are the key properties of 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 730.04 g/mol, XLogP of 11.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[2-[3-methyl-5-[[8-methyl-5-[2-(1-methylindol-5-yl)cyclopenten-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]methyl]thiophen-2-yl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 123544251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).