4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride

C35H48ClN3 — CID 166691451

IUPAC4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride
SMILESCc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC34CC5CC(CC(C5)C3)C4)c3ccccc23)c1.Cl
InChIInChI=1S/C35H47N3.ClH/c1-24-5-4-6-28(15-24)31(13-14-37-30-11-9-29(36)10-12-30)33-22-38(34-8-3-2-7-32(33)34)23-35-19-25-16-26(20-35)18-27(17-25)21-35;/h2-8,15,22,25-27,29-31,37H,9-14,16-21,23,36H2,1H3;1H
InChIKeyWVKNFESXAIJTAT-UHFFFAOYSA-N
MW546.24 g/mol
LogP7.97
Rot. Bonds8

About 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride

4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride (PubChem CID 166691451) has the molecular formula C35H48ClN3 and a molecular weight of 546.24 g/mol. Its IUPAC name is 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride
PubChem CID166691451
Molecular FormulaC35H48ClN3
Molecular Weight546.24 g/mol
Exact Mass545.35
IUPAC Name4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride
SMILESCc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC34CC5CC(CC(C5)C3)C4)c3ccccc23)c1.Cl
InChIInChI=1S/C35H47N3.ClH/c1-24-5-4-6-28(15-24)31(13-14-37-30-11-9-29(36)10-12-30)33-22-38(34-8-3-2-7-32(33)34)23-35-19-25-16-26(20-35)18-27(17-25)21-35;/h2-8,15,22,25-27,29-31,37H,9-14,16-21,23,36H2,1H3;1H
InChIKeyWVKNFESXAIJTAT-UHFFFAOYSA-N
XLogP7.97
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.24
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride (CID 166691451) is 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride is Cc1cccc(C(CCNC2CCC(N)CC2)c2cn(CC34CC5CC(CC(C5)C3)C4)c3ccccc23)c1.Cl.
What is the InChIKey of 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride?
The InChIKey is WVKNFESXAIJTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3.ClH/c1-24-5-4-6-28(15-24)31(13-14-37-30-11-9-29(36)10-12-30)33-22-38(34-8-3-2-7-32(33)34)23-35-19-25-16-26(20-35)18-27(17-25)21-35;/h2-8,15,22,25-27,29-31,37H,9-14,16-21,23,36H2,1H3;1H.
What are the key properties of 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride?
4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride has a molecular weight of 546.24 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride is sourced from PubChem (CID 166691451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).