buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine

C22H35N3 — CID 143060234

IUPACbuta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine
SMILESC=CC=C.CC.NCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C16H23N3.C4H6.C2H6/c17-8-3-9-19-10-6-13(7-11-19)15-12-18-16-5-2-1-4-14(15)16;1-3-4-2;1-2/h1-2,4-5,12-13,18H,3,6-11,17H2;3-4H,1-2H2;1-2H3
InChIKeyBPZSWWJCSKSCSP-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.08
Rot. Bonds5

About buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine

buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine (PubChem CID 143060234) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine
PubChem CID143060234
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Namebuta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine
SMILESC=CC=C.CC.NCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C16H23N3.C4H6.C2H6/c17-8-3-9-19-10-6-13(7-11-19)15-12-18-16-5-2-1-4-14(15)16;1-3-4-2;1-2/h1-2,4-5,12-13,18H,3,6-11,17H2;3-4H,1-2H2;1-2H3
InChIKeyBPZSWWJCSKSCSP-UHFFFAOYSA-N
XLogP5.08
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1H-indole;hydrochloride
CID 18001248
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
3-(1-methylpiperidin-4-yl)-1H-indole;dihydrochloride
CID 174560357
3-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]-1H-indole
CID 67753677
3-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-1H-benzimidazol-2-one
CID 13056042
3-[1-(2-pyrrolidin-2-ylethyl)piperidin-4-yl]-1H-indole
CID 67426458
3-[1-(3-piperidin-3-ylpropyl)piperidin-4-yl]-1H-indole
CID 70036582
3-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-1H-indole
CID 136580194
3-[1-(1,3-dihydroisoindol-2-ylmethyl)piperidin-4-yl]-1H-indole;methane
CID 158590362
methane;3-[1-[(4-phenylpiperidin-1-yl)methyl]piperidin-4-yl]-1H-indole
CID 160789149

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine?
The IUPAC name of buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine (CID 143060234) is buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine.
What is the SMILES notation for buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine?
The canonical SMILES for buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine is C=CC=C.CC.NCCCN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine?
The InChIKey is BPZSWWJCSKSCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3.C4H6.C2H6/c17-8-3-9-19-10-6-13(7-11-19)15-12-18-16-5-2-1-4-14(15)16;1-3-4-2;1-2/h1-2,4-5,12-13,18H,3,6-11,17H2;3-4H,1-2H2;1-2H3.
What are the key properties of buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine?
buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine has a molecular weight of 341.54 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-amine is sourced from PubChem (CID 143060234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).