8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline

C29H24ClFN4 — CID 146433481

IUPAC8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline
SMILESCC(F)c1ccc(CC2C=CC=C2c2cc(Cl)c3c(c2)CC(c2ccc4cn[nH]c4c2)N=N3)cc1
InChIInChI=1S/C29H24ClFN4/c1-17(31)19-7-5-18(6-8-19)11-20-3-2-4-25(20)23-12-24-15-27(34-35-29(24)26(30)13-23)21-9-10-22-16-32-33-28(22)14-21/h2-10,12-14,16-17,20,27H,11,15H2,1H3,(H,32,33)
InChIKeySYCKSCOYSNHCBT-UHFFFAOYSA-N
MW482.99 g/mol
LogP8.44
Rot. Bonds5

About 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline

8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline (PubChem CID 146433481) has the molecular formula C29H24ClFN4 and a molecular weight of 482.99 g/mol. Its IUPAC name is 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline.

Molecular Properties

Compound Name8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline
PubChem CID146433481
Molecular FormulaC29H24ClFN4
Molecular Weight482.99 g/mol
Exact Mass482.17
IUPAC Name8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline
SMILESCC(F)c1ccc(CC2C=CC=C2c2cc(Cl)c3c(c2)CC(c2ccc4cn[nH]c4c2)N=N3)cc1
InChIInChI=1S/C29H24ClFN4/c1-17(31)19-7-5-18(6-8-19)11-20-3-2-4-25(20)23-12-24-15-27(34-35-29(24)26(30)13-23)21-9-10-22-16-32-33-28(22)14-21/h2-10,12-14,16-17,20,27H,11,15H2,1H3,(H,32,33)
InChIKeySYCKSCOYSNHCBT-UHFFFAOYSA-N
XLogP8.44
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline?
The IUPAC name of 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline (CID 146433481) is 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline.
What is the SMILES notation for 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline?
The canonical SMILES for 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline is CC(F)c1ccc(CC2C=CC=C2c2cc(Cl)c3c(c2)CC(c2ccc4cn[nH]c4c2)N=N3)cc1.
What is the InChIKey of 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline?
The InChIKey is SYCKSCOYSNHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4/c1-17(31)19-7-5-18(6-8-19)11-20-3-2-4-25(20)23-12-24-15-27(34-35-29(24)26(30)13-23)21-9-10-22-16-32-33-28(22)14-21/h2-10,12-14,16-17,20,27H,11,15H2,1H3,(H,32,33).
What are the key properties of 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline?
8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline has a molecular weight of 482.99 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[5-[[4-(1-fluoroethyl)phenyl]methyl]cyclopenta-1,3-dien-1-yl]-3-(1H-indazol-6-yl)-3,4-dihydrocinnoline is sourced from PubChem (CID 146433481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).