N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline

C32H41N3 — CID 18998057

IUPACN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(C)C)cc2)c2cc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C32H41N3/c1-6-8-20-35(21-9-7-2)28-18-19-29(24(3)22-28)32(25-14-16-27(17-15-25)34(4)5)31-23-26-12-10-11-13-30(26)33-31/h10-19,22-23,32-33H,6-9,20-21H2,1-5H3
InChIKeyVPNVXZRLDXFDBL-UHFFFAOYSA-N
MW467.70 g/mol
LogP8.13
Rot. Bonds11

About N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline

N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline (PubChem CID 18998057) has the molecular formula C32H41N3 and a molecular weight of 467.70 g/mol. Its IUPAC name is N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline
PubChem CID18998057
Molecular FormulaC32H41N3
Molecular Weight467.70 g/mol
Exact Mass467.33
IUPAC NameN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(C)C)cc2)c2cc3ccccc3[nH]2)c(C)c1
InChIInChI=1S/C32H41N3/c1-6-8-20-35(21-9-7-2)28-18-19-29(24(3)22-28)32(25-14-16-27(17-15-25)34(4)5)31-23-26-12-10-11-13-30(26)33-31/h10-19,22-23,32-33H,6-9,20-21H2,1-5H3
InChIKeyVPNVXZRLDXFDBL-UHFFFAOYSA-N
XLogP8.13
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline?
The IUPAC name of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline (CID 18998057) is N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline.
What is the SMILES notation for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline?
The canonical SMILES for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline is CCCCN(CCCC)c1ccc(C(c2ccc(N(C)C)cc2)c2cc3ccccc3[nH]2)c(C)c1.
What is the InChIKey of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline?
The InChIKey is VPNVXZRLDXFDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3/c1-6-8-20-35(21-9-7-2)28-18-19-29(24(3)22-28)32(25-14-16-27(17-15-25)34(4)5)31-23-26-12-10-11-13-30(26)33-31/h10-19,22-23,32-33H,6-9,20-21H2,1-5H3.
What are the key properties of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline?
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline has a molecular weight of 467.70 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline is sourced from PubChem (CID 18998057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).