2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol

C29H28N2O3 — CID 10004010

IUPAC2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol
SMILESCOc1c(CC=C(C)C)c(-c2c[nH]c3ccccc23)c(OC)c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O3/c1-17(2)13-14-20-25(21-15-30-23-11-7-5-9-18(21)23)29(34-4)27(32)26(28(20)33-3)22-16-31-24-12-8-6-10-19(22)24/h5-13,15-16,30-32H,14H2,1-4H3
InChIKeyYVQFFNCNPFQQKW-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.21
Rot. Bonds6

About 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol

2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol (PubChem CID 10004010) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol.

Molecular Properties

Compound Name2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol
PubChem CID10004010
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol
SMILESCOc1c(CC=C(C)C)c(-c2c[nH]c3ccccc23)c(OC)c(O)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N2O3/c1-17(2)13-14-20-25(21-15-30-23-11-7-5-9-18(21)23)29(34-4)27(32)26(28(20)33-3)22-16-31-24-12-8-6-10-19(22)24/h5-13,15-16,30-32H,14H2,1-4H3
InChIKeyYVQFFNCNPFQQKW-UHFFFAOYSA-N
XLogP7.21
TPSA70.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol?
The IUPAC name of 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol (CID 10004010) is 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol.
What is the SMILES notation for 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol?
The canonical SMILES for 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol is COc1c(CC=C(C)C)c(-c2c[nH]c3ccccc23)c(OC)c(O)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol?
The InChIKey is YVQFFNCNPFQQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-17(2)13-14-20-25(21-15-30-23-11-7-5-9-18(21)23)29(34-4)27(32)26(28(20)33-3)22-16-31-24-12-8-6-10-19(22)24/h5-13,15-16,30-32H,14H2,1-4H3.
What are the key properties of 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol?
2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol has a molecular weight of 452.55 g/mol, XLogP of 7.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1H-indol-3-yl)-3,6-dimethoxy-4-(3-methylbut-2-enyl)phenol is sourced from PubChem (CID 10004010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).