2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole

C32H39N — CID 134388296

IUPAC2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole
SMILESCCC(CC1=CCCC=C1C)C1=C2C=CC=CC2C(C)C(C)(C2=NC3=CCCC=C3C2)C=C1
InChIInChI=1S/C32H39N/c1-5-24(20-25-13-7-6-12-22(25)2)28-18-19-32(4,23(3)27-15-9-10-16-29(27)28)31-21-26-14-8-11-17-30(26)33-31/h9-10,12-19,23-24,27H,5-8,11,20-21H2,1-4H3
InChIKeyZJKRCVYKEMIKRC-UHFFFAOYSA-N
MW437.67 g/mol
LogP8.77
Rot. Bonds5

About 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole

2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole (PubChem CID 134388296) has the molecular formula C32H39N and a molecular weight of 437.67 g/mol. Its IUPAC name is 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole.

Molecular Properties

Compound Name2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole
PubChem CID134388296
Molecular FormulaC32H39N
Molecular Weight437.67 g/mol
Exact Mass437.31
IUPAC Name2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole
SMILESCCC(CC1=CCCC=C1C)C1=C2C=CC=CC2C(C)C(C)(C2=NC3=CCCC=C3C2)C=C1
InChIInChI=1S/C32H39N/c1-5-24(20-25-13-7-6-12-22(25)2)28-18-19-32(4,23(3)27-15-9-10-16-29(27)28)31-21-26-14-8-11-17-30(26)33-31/h9-10,12-19,23-24,27H,5-8,11,20-21H2,1-4H3
InChIKeyZJKRCVYKEMIKRC-UHFFFAOYSA-N
XLogP8.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole?
The IUPAC name of 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole (CID 134388296) is 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole.
What is the SMILES notation for 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole?
The canonical SMILES for 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole is CCC(CC1=CCCC=C1C)C1=C2C=CC=CC2C(C)C(C)(C2=NC3=CCCC=C3C2)C=C1.
What is the InChIKey of 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole?
The InChIKey is ZJKRCVYKEMIKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N/c1-5-24(20-25-13-7-6-12-22(25)2)28-18-19-32(4,23(3)27-15-9-10-16-29(27)28)31-21-26-14-8-11-17-30(26)33-31/h9-10,12-19,23-24,27H,5-8,11,20-21H2,1-4H3.
What are the key properties of 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole?
2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole has a molecular weight of 437.67 g/mol, XLogP of 8.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-9-[1-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-4a,5-dihydrobenzo[7]annulen-6-yl]-5,6-dihydro-3H-indole is sourced from PubChem (CID 134388296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).