4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole

C31H26ClNO — CID 156510230

IUPAC4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole
SMILESC/C=C\c1c(C)c2c(Cl)cc3c4ccccc4oc3c2n1-c1ccc(C2=CC(C)CC=C2)cc1
InChIInChI=1S/C31H26ClNO/c1-4-8-27-20(3)29-26(32)18-25-24-11-5-6-12-28(24)34-31(25)30(29)33(27)23-15-13-21(14-16-23)22-10-7-9-19(2)17-22/h4-8,10-19H,9H2,1-3H3/b8-4-
InChIKeyUZQFMICAJSGMDQ-YWEYNIOJSA-N
MW464.01 g/mol
LogP9.50
Rot. Bonds3

About 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole

4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole (PubChem CID 156510230) has the molecular formula C31H26ClNO and a molecular weight of 464.01 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole
PubChem CID156510230
Molecular FormulaC31H26ClNO
Molecular Weight464.01 g/mol
Exact Mass463.17
IUPAC Name4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole
SMILESC/C=C\c1c(C)c2c(Cl)cc3c4ccccc4oc3c2n1-c1ccc(C2=CC(C)CC=C2)cc1
InChIInChI=1S/C31H26ClNO/c1-4-8-27-20(3)29-26(32)18-25-24-11-5-6-12-28(24)34-31(25)30(29)33(27)23-15-13-21(14-16-23)22-10-7-9-19(2)17-22/h4-8,10-19H,9H2,1-3H3/b8-4-
InChIKeyUZQFMICAJSGMDQ-YWEYNIOJSA-N
XLogP9.50
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-2-(3-methylcyclohexa-1,5-dien-1-yl)dibenzofuran
CID 146532512
5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
CID 121275494
2-[(1Z)-buta-1,3-dienyl]-1-(4,6-diphenylpyrimidin-2-yl)-3-methyl-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-g]indole
CID 134255674
6-methyl-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 123156036
15-(4-phenylphenyl)-12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 174350700
9-[2-[2-methyl-4-phenyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]dibenzofuran-4-yl]carbazole
CID 167067668
2-[8-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 170246748
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-9,9-diphenylfluoren-2-amine
CID 145077283
5-chloronaphtho[1,2-b][1]benzofuran
CID 163580167
3-methyl-12-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-[1]benzofuro[2,3-a]carbazole
CID 147834563
6-methyl-8-(9-phenylcarbazol-3-yl)-11-(4-phenylphenyl)-[1]benzofuro[3,2-b]carbazole
CID 121344535
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-1,2-dihydro-[1]benzofuro[2,3-a]carbazole
CID 126656547

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole?
The IUPAC name of 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole (CID 156510230) is 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole.
What is the SMILES notation for 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole?
The canonical SMILES for 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole is C/C=C\c1c(C)c2c(Cl)cc3c4ccccc4oc3c2n1-c1ccc(C2=CC(C)CC=C2)cc1.
What is the InChIKey of 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole?
The InChIKey is UZQFMICAJSGMDQ-YWEYNIOJSA-N. The full InChI is InChI=1S/C31H26ClNO/c1-4-8-27-20(3)29-26(32)18-25-24-11-5-6-12-28(24)34-31(25)30(29)33(27)23-15-13-21(14-16-23)22-10-7-9-19(2)17-22/h4-8,10-19H,9H2,1-3H3/b8-4-.
What are the key properties of 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole?
4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole has a molecular weight of 464.01 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[3,2-g]indole is sourced from PubChem (CID 156510230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).