ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C46H56F2N4 — CID 143798800

IUPACethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC.Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CCN(C)[C@@H]1C.Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)C[C@@H](C)N(C)C1
InChIInChI=1S/2C22H25FN2.C2H6/c1-15-4-9-20-19(14-15)22-16(2)24(3)12-11-21(22)25(20)13-10-17-5-7-18(23)8-6-17;1-15-4-9-21-19(12-15)20-14-24(3)16(2)13-22(20)25(21)11-10-17-5-7-18(23)8-6-17;1-2/h4-9,14,16H,10-13H2,1-3H3;4-9,12,16H,10-11,13-14H2,1-3H3;1-2H3/t2*16-;/m11./s1
InChIKeyFWGOEQLZWQVNFA-XQAUMGQKSA-N
MW702.98 g/mol
LogP10.61
Rot. Bonds6

About ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 143798800) has the molecular formula C46H56F2N4 and a molecular weight of 702.98 g/mol. Its IUPAC name is ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Nameethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID143798800
Molecular FormulaC46H56F2N4
Molecular Weight702.98 g/mol
Exact Mass702.45
IUPAC Nameethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC.Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CCN(C)[C@@H]1C.Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)C[C@@H](C)N(C)C1
InChIInChI=1S/2C22H25FN2.C2H6/c1-15-4-9-20-19(14-15)22-16(2)24(3)12-11-21(22)25(20)13-10-17-5-7-18(23)8-6-17;1-15-4-9-21-19(12-15)20-14-24(3)16(2)13-22(20)25(21)11-10-17-5-7-18(23)8-6-17;1-2/h4-9,14,16H,10-13H2,1-3H3;4-9,12,16H,10-11,13-14H2,1-3H3;1-2H3/t2*16-;/m11./s1
InChIKeyFWGOEQLZWQVNFA-XQAUMGQKSA-N
XLogP10.61
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

8-ethyl-1,2-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142758891
8-fluoro-1,2-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029828
9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 144579435
(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
CID 144579409
1,2,3,8-tetramethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759440
8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759165
2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-3-ol
CID 141242897
2-ethyl-3,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51030754
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
1-ethyl-2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759046
6-fluoro-1,2-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759603
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170

Frequently Asked Questions

What is the IUPAC name of ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 143798800) is ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CC.Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CCN(C)[C@@H]1C.Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)C[C@@H](C)N(C)C1.
What is the InChIKey of ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is FWGOEQLZWQVNFA-XQAUMGQKSA-N. The full InChI is InChI=1S/2C22H25FN2.C2H6/c1-15-4-9-20-19(14-15)22-16(2)24(3)12-11-21(22)25(20)13-10-17-5-7-18(23)8-6-17;1-15-4-9-21-19(12-15)20-14-24(3)16(2)13-22(20)25(21)11-10-17-5-7-18(23)8-6-17;1-2/h4-9,14,16H,10-13H2,1-3H3;4-9,12,16H,10-11,13-14H2,1-3H3;1-2H3/t2*16-;/m11./s1.
What are the key properties of ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 702.98 g/mol, XLogP of 10.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 143798800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).