N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine

C37H36N4O2 — CID 18437495

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C37H36N4O2/c1-2-3-20-41-33(36(29-10-6-4-7-11-29)39-37(41)30-12-8-5-9-13-30)25-40(23-27-14-16-32-31(21-27)18-19-38-32)24-28-15-17-34-35(22-28)43-26-42-34/h4-19,21-22,38H,2-3,20,23-26H2,1H3
InChIKeyAIDRVVYDVCPRTP-UHFFFAOYSA-N
MW568.72 g/mol
LogP8.43
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine (PubChem CID 18437495) has the molecular formula C37H36N4O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine
PubChem CID18437495
Molecular FormulaC37H36N4O2
Molecular Weight568.72 g/mol
Exact Mass568.28
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C37H36N4O2/c1-2-3-20-41-33(36(29-10-6-4-7-11-29)39-37(41)30-12-8-5-9-13-30)25-40(23-27-14-16-32-31(21-27)18-19-38-32)24-28-15-17-34-35(22-28)43-26-42-34/h4-19,21-22,38H,2-3,20,23-26H2,1H3
InChIKeyAIDRVVYDVCPRTP-UHFFFAOYSA-N
XLogP8.43
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine (CID 18437495) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2[nH]ccc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine?
The InChIKey is AIDRVVYDVCPRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O2/c1-2-3-20-41-33(36(29-10-6-4-7-11-29)39-37(41)30-12-8-5-9-13-30)25-40(23-27-14-16-32-31(21-27)18-19-38-32)24-28-15-17-34-35(22-28)43-26-42-34/h4-19,21-22,38H,2-3,20,23-26H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine has a molecular weight of 568.72 g/mol, XLogP of 8.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-(1H-indol-5-yl)methanamine is sourced from PubChem (CID 18437495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).