(E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol

C29H39N3O5 — CID 67923274

IUPAC(E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol
SMILESCOCCOCOc1ccc(C/C=C(/O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1OC
InChIInChI=1S/C29H39N3O5/c1-34-17-18-36-21-37-27-9-7-22(19-28(27)35-2)8-10-29(33)30-13-16-32-14-11-23(12-15-32)25-20-31-26-6-4-3-5-24(25)26/h3-7,9-10,19-20,23,30-31,33H,8,11-18,21H2,1-2H3/b29-10+
InChIKeyTVCUDDYUFNEUEC-VYVUJPJFSA-N
MW509.65 g/mol
LogP4.59
Rot. Bonds14

About (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol

(E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol (PubChem CID 67923274) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol.

Molecular Properties

Compound Name(E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol
PubChem CID67923274
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Name(E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol
SMILESCOCCOCOc1ccc(C/C=C(/O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1OC
InChIInChI=1S/C29H39N3O5/c1-34-17-18-36-21-37-27-9-7-22(19-28(27)35-2)8-10-29(33)30-13-16-32-14-11-23(12-15-32)25-20-31-26-6-4-3-5-24(25)26/h3-7,9-10,19-20,23,30-31,33H,8,11-18,21H2,1-2H3/b29-10+
InChIKeyTVCUDDYUFNEUEC-VYVUJPJFSA-N
XLogP4.59
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
CID 10814826
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]benzamide
CID 54526531
(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]penta-2,4-dienamide
CID 23046179
[2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate
CID 54518715
3-(3,4-dimethoxyphenyl)-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 113087764
2-[3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]phenyl]acetic acid
CID 23444870
(2E,4E)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
CID 10530187
N-[3-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]isoquinoline-1-carboxamide
CID 22909402
5-(3,5-dichloro-4-hydroxyphenyl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]penta-2,4-dienamide
CID 54305331
3-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-1H-indole
CID 67753677
(2E,4E)-N-[5-[4-(1H-indol-3-yl)piperidin-1-yl]pentyl]-5-phenylpenta-2,4-dienamide
CID 44533348
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol?
The IUPAC name of (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol (CID 67923274) is (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol.
What is the SMILES notation for (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol?
The canonical SMILES for (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol is COCCOCOc1ccc(C/C=C(/O)NCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1OC.
What is the InChIKey of (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol?
The InChIKey is TVCUDDYUFNEUEC-VYVUJPJFSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-34-17-18-36-21-37-27-9-7-22(19-28(27)35-2)8-10-29(33)30-13-16-32-14-11-23(12-15-32)25-20-31-26-6-4-3-5-24(25)26/h3-7,9-10,19-20,23,30-31,33H,8,11-18,21H2,1-2H3/b29-10+.
What are the key properties of (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol?
(E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol has a molecular weight of 509.65 g/mol, XLogP of 4.59, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-3-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]prop-1-en-1-ol is sourced from PubChem (CID 67923274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).