3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane

C51H73N3O3 — CID 145192434

IUPAC3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane
SMILESC/C=C\C(=C/C=C/CC)c1c(O)cc(NC)cc1C1CCC1.CC.CCCN(CCCn1c(C)c(C)c2cc(Oc3ccc(C=O)cc3)ccc21)CCC(C)CC
InChIInChI=1S/C29H40N2O2.C20H27NO.C2H6/c1-6-16-30(19-15-22(3)7-2)17-8-18-31-24(5)23(4)28-20-27(13-14-29(28)31)33-26-11-9-25(21-32)10-12-26;1-4-6-7-10-16(9-5-2)20-18(15-11-8-12-15)13-17(21-3)14-19(20)22;1-2/h9-14,20-22H,6-8,15-19H2,1-5H3;5-7,9-10,13-15,21-22H,4,8,11-12H2,1-3H3;1-2H3/b;7-6+,9-5-,16-10+;
InChIKeyRMSBQKWAUZXYNB-BCELRJOYSA-N
MW776.16 g/mol
LogP14.05
Rot. Bonds19

About 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane

3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane (PubChem CID 145192434) has the molecular formula C51H73N3O3 and a molecular weight of 776.16 g/mol. Its IUPAC name is 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane.

Molecular Properties

Compound Name3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane
PubChem CID145192434
Molecular FormulaC51H73N3O3
Molecular Weight776.16 g/mol
Exact Mass775.57
IUPAC Name3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane
SMILESC/C=C\C(=C/C=C/CC)c1c(O)cc(NC)cc1C1CCC1.CC.CCCN(CCCn1c(C)c(C)c2cc(Oc3ccc(C=O)cc3)ccc21)CCC(C)CC
InChIInChI=1S/C29H40N2O2.C20H27NO.C2H6/c1-6-16-30(19-15-22(3)7-2)17-8-18-31-24(5)23(4)28-20-27(13-14-29(28)31)33-26-11-9-25(21-32)10-12-26;1-4-6-7-10-16(9-5-2)20-18(15-11-8-12-15)13-17(21-3)14-19(20)22;1-2/h9-14,20-22H,6-8,15-19H2,1-5H3;5-7,9-10,13-15,21-22H,4,8,11-12H2,1-3H3;1-2H3/b;7-6+,9-5-,16-10+;
InChIKeyRMSBQKWAUZXYNB-BCELRJOYSA-N
XLogP14.05
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.16
LogP ≤ 514.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane?
The IUPAC name of 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane (CID 145192434) is 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane.
What is the SMILES notation for 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane?
The canonical SMILES for 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane is C/C=C\C(=C/C=C/CC)c1c(O)cc(NC)cc1C1CCC1.CC.CCCN(CCCn1c(C)c(C)c2cc(Oc3ccc(C=O)cc3)ccc21)CCC(C)CC.
What is the InChIKey of 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane?
The InChIKey is RMSBQKWAUZXYNB-BCELRJOYSA-N. The full InChI is InChI=1S/C29H40N2O2.C20H27NO.C2H6/c1-6-16-30(19-15-22(3)7-2)17-8-18-31-24(5)23(4)28-20-27(13-14-29(28)31)33-26-11-9-25(21-32)10-12-26;1-4-6-7-10-16(9-5-2)20-18(15-11-8-12-15)13-17(21-3)14-19(20)22;1-2/h9-14,20-22H,6-8,15-19H2,1-5H3;5-7,9-10,13-15,21-22H,4,8,11-12H2,1-3H3;1-2H3/b;7-6+,9-5-,16-10+;.
What are the key properties of 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane?
3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane has a molecular weight of 776.16 g/mol, XLogP of 14.05, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-(methylamino)-2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]phenol;4-[2,3-dimethyl-1-[3-[3-methylpentyl(propyl)amino]propyl]indol-5-yl]oxybenzaldehyde;ethane is sourced from PubChem (CID 145192434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).