2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole

C29H29NO — CID 170105915

IUPAC2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole
SMILESCCC1(c2ccc3oc4ccc5c6ccccc6n(C)c5c4c3c2)CC2CCC(C2)C1
InChIInChI=1S/C29H29NO/c1-3-29(16-18-8-9-19(14-18)17-29)20-10-12-25-23(15-20)27-26(31-25)13-11-22-21-6-4-5-7-24(21)30(2)28(22)27/h4-7,10-13,15,18-19H,3,8-9,14,16-17H2,1-2H3
InChIKeyFYKMIKMTZYISEC-UHFFFAOYSA-N
MW407.56 g/mol
LogP8.09
Rot. Bonds2

About 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole

2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole (PubChem CID 170105915) has the molecular formula C29H29NO and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole
PubChem CID170105915
Molecular FormulaC29H29NO
Molecular Weight407.56 g/mol
Exact Mass407.22
IUPAC Name2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole
SMILESCCC1(c2ccc3oc4ccc5c6ccccc6n(C)c5c4c3c2)CC2CCC(C2)C1
InChIInChI=1S/C29H29NO/c1-3-29(16-18-8-9-19(14-18)17-29)20-10-12-25-23(15-20)27-26(31-25)13-11-22-21-6-4-5-7-24(21)30(2)28(22)27/h4-7,10-13,15,18-19H,3,8-9,14,16-17H2,1-2H3
InChIKeyFYKMIKMTZYISEC-UHFFFAOYSA-N
XLogP8.09
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-14-oxa-3-azahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 166026678
12-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169027931
6-(1-adamantyl)-7-methyl-[1]benzofuro[2,3-b]carbazole
CID 169027749
12-methyl-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-methyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11-methylbenzo[a]carbazole;5-methylbenzo[b]carbazole;9-methylcarbazole
CID 163692832
5,12-dimethyl-10-[(9-methylcarbazol-2-yl)methyl]indolo[3,2-c]carbazole
CID 134194410
8-cyclohexyl-12-methyl-[1]benzofuro[2,3-a]carbazole
CID 169027648
N,N-bis[4-(1-adamantyl)phenyl]-11,12,12-trimethylindeno[2,1-a]carbazol-2-amine
CID 170543145
4-(1-adamantyl)-9-(3-ethyl-3-bicyclo[3.2.1]octanyl)-16,31-dioxa-13,38-diaza-1-boraundecacyclo[23.13.1.12,6.126,30.07,12.014,39.015,23.017,22.032,37.013,41.038,40]hentetraconta-2,4,6(41),7(12),8,10,14,17,19,21,23,25(39),26(40),27,29,32,34,36-octadecaene
CID 174142310
5,12-dimethyl-9-[(9-methylcarbazol-2-yl)methyl]indolo[3,2-c]carbazole
CID 134194420
3-dibenzofuran-2-yl-9-methylcarbazole
CID 121307339
10-(1-adamantyl)-20-oxa-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 59221820
7-(1-adamantyl)-14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 169027953

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole (CID 170105915) is 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole is CCC1(c2ccc3oc4ccc5c6ccccc6n(C)c5c4c3c2)CC2CCC(C2)C1.
What is the InChIKey of 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole?
The InChIKey is FYKMIKMTZYISEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO/c1-3-29(16-18-8-9-19(14-18)17-29)20-10-12-25-23(15-20)27-26(31-25)13-11-22-21-6-4-5-7-24(21)30(2)28(22)27/h4-7,10-13,15,18-19H,3,8-9,14,16-17H2,1-2H3.
What are the key properties of 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole?
2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole has a molecular weight of 407.56 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-3-bicyclo[3.2.1]octanyl)-12-methyl-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 170105915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).