4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline

C32H34BrN3O — CID 155517303

IUPAC4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc(Br)cc4C)ccc2n3CCCN(C)C)cc1
InChIInChI=1S/C32H34BrN3O/c1-22-18-26(33)10-13-30(22)34-21-23-6-14-31-28(19-23)29-20-25(24-7-11-27(37-4)12-8-24)9-15-32(29)36(31)17-5-16-35(2)3/h6-15,18-20,34H,5,16-17,21H2,1-4H3
InChIKeyPXJLJEAYSMFEIP-UHFFFAOYSA-N
MW556.55 g/mol
LogP8.10
Rot. Bonds9

About 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline

4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline (PubChem CID 155517303) has the molecular formula C32H34BrN3O and a molecular weight of 556.55 g/mol. Its IUPAC name is 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline
PubChem CID155517303
Molecular FormulaC32H34BrN3O
Molecular Weight556.55 g/mol
Exact Mass555.19
IUPAC Name4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc(Br)cc4C)ccc2n3CCCN(C)C)cc1
InChIInChI=1S/C32H34BrN3O/c1-22-18-26(33)10-13-30(22)34-21-23-6-14-31-28(19-23)29-20-25(24-7-11-27(37-4)12-8-24)9-15-32(29)36(31)17-5-16-35(2)3/h6-15,18-20,34H,5,16-17,21H2,1-4H3
InChIKeyPXJLJEAYSMFEIP-UHFFFAOYSA-N
XLogP8.10
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline?
The IUPAC name of 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline (CID 155517303) is 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline is COc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc(Br)cc4C)ccc2n3CCCN(C)C)cc1.
What is the InChIKey of 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline?
The InChIKey is PXJLJEAYSMFEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN3O/c1-22-18-26(33)10-13-30(22)34-21-23-6-14-31-28(19-23)29-20-25(24-7-11-27(37-4)12-8-24)9-15-32(29)36(31)17-5-16-35(2)3/h6-15,18-20,34H,5,16-17,21H2,1-4H3.
What are the key properties of 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline?
4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline has a molecular weight of 556.55 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]-2-methylaniline is sourced from PubChem (CID 155517303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).