9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride

C36H42ClN3O — CID 44587930

IUPAC9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride
SMILESCl.c1ccc(COc2ccc(CCCN3CCN(CCCCn4c5ccccc5c5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C36H41N3O.ClH/c1-2-11-31(12-3-1)29-40-32-20-18-30(19-21-32)13-10-23-38-27-25-37(26-28-38)22-8-9-24-39-35-16-6-4-14-33(35)34-15-5-7-17-36(34)39;/h1-7,11-12,14-21H,8-10,13,22-29H2;1H
InChIKeyLYFLEFKXHWTRGD-UHFFFAOYSA-N
MW568.21 g/mol
LogP7.83
Rot. Bonds12

About 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride

9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride (PubChem CID 44587930) has the molecular formula C36H42ClN3O and a molecular weight of 568.21 g/mol. Its IUPAC name is 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride.

Molecular Properties

Compound Name9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride
PubChem CID44587930
Molecular FormulaC36H42ClN3O
Molecular Weight568.21 g/mol
Exact Mass567.30
IUPAC Name9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride
SMILESCl.c1ccc(COc2ccc(CCCN3CCN(CCCCn4c5ccccc5c5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C36H41N3O.ClH/c1-2-11-31(12-3-1)29-40-32-20-18-30(19-21-32)13-10-23-38-27-25-37(26-28-38)22-8-9-24-39-35-16-6-4-14-33(35)34-15-5-7-17-36(34)39;/h1-7,11-12,14-21H,8-10,13,22-29H2;1H
InChIKeyLYFLEFKXHWTRGD-UHFFFAOYSA-N
XLogP7.83
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.21
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6433099
Ass234
CID 53378764
N-[[5-[4-(1-benzylpiperidin-4-yl)butoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
CID 53390423
N-[[5-[2-(1-benzylpiperidin-4-yl)ethoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine
CID 53390424
Nnc052090
CID 9888030
2-[(2-Methoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 791221
N-Methyl-N-(2-propynyl)-2-(5-benzyloxy-1-methylindolyl)methylamine
CID 195646
1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 198916
1-Carbazol-9-yl-3-phenoxy-propan-2-ol
CID 3133120
3-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9841261
2-(4-Piperidinopropoxyphenyl)indolizine
CID 9923762
2-[4-[3-Piperidinopropoxy]phenyl]-1-(methanesulfonyl)indole
CID 9953505

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride?
The IUPAC name of 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride (CID 44587930) is 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride.
What is the SMILES notation for 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride?
The canonical SMILES for 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride is Cl.c1ccc(COc2ccc(CCCN3CCN(CCCCn4c5ccccc5c5ccccc54)CC3)cc2)cc1.
What is the InChIKey of 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride?
The InChIKey is LYFLEFKXHWTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O.ClH/c1-2-11-31(12-3-1)29-40-32-20-18-30(19-21-32)13-10-23-38-27-25-37(26-28-38)22-8-9-24-39-35-16-6-4-14-33(35)34-15-5-7-17-36(34)39;/h1-7,11-12,14-21H,8-10,13,22-29H2;1H.
What are the key properties of 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride?
9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride has a molecular weight of 568.21 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[3-(4-phenylmethoxyphenyl)propyl]piperazin-1-yl]butyl]carbazole;hydrochloride is sourced from PubChem (CID 44587930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).