buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine

C31H35ClN2 — CID 142834095

IUPACbuta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESC=CC=C.CCn1cc(C/C=C(\C)Cl)c2cc(CNC(C)c3cccc4ccccc34)ccc21
InChIInChI=1S/C27H29ClN2.C4H6/c1-4-30-18-23(14-12-19(2)28)26-16-21(13-15-27(26)30)17-29-20(3)24-11-7-9-22-8-5-6-10-25(22)24;1-3-4-2/h5-13,15-16,18,20,29H,4,14,17H2,1-3H3;3-4H,1-2H2/b19-12+;
InChIKeyIQNFYBCCKLPDMF-NNTHFVATSA-N
MW471.09 g/mol
LogP8.71
Rot. Bonds8

About buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine

buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 142834095) has the molecular formula C31H35ClN2 and a molecular weight of 471.09 g/mol. Its IUPAC name is buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Namebuta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID142834095
Molecular FormulaC31H35ClN2
Molecular Weight471.09 g/mol
Exact Mass470.25
IUPAC Namebuta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESC=CC=C.CCn1cc(C/C=C(\C)Cl)c2cc(CNC(C)c3cccc4ccccc34)ccc21
InChIInChI=1S/C27H29ClN2.C4H6/c1-4-30-18-23(14-12-19(2)28)26-16-21(13-15-27(26)30)17-29-20(3)24-11-7-9-22-8-5-6-10-25(22)24;1-3-4-2/h5-13,15-16,18,20,29H,4,14,17H2,1-3H3;3-4H,1-2H2/b19-12+;
InChIKeyIQNFYBCCKLPDMF-NNTHFVATSA-N
XLogP8.71
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.09
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-ethyl-3-[(E)-3-fluorobut-2-enyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 142834106
N-[(1-ethyl-3-phenylindol-5-yl)methyl]-1-naphthalen-1-ylethanamine
CID 21087525
N-[[1-ethyl-3-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 21087523
N-[(1-ethylindol-5-yl)methyl]-1-naphthalen-1-ylethanamine
CID 21087504
N-[(9-ethylcarbazol-3-yl)methyl]-1-naphthalen-1-ylethanamine
CID 21087531
(1R)-N-[[1-ethyl-3-(3-methoxyphenyl)indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 58803173
N-[(4-fluorophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 43178671
(1R)-1-naphthalen-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 70834221
(1R)-N-[(4-ethoxy-3-methylphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 25197103
N-[(4-ethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 60590175
N-[(3-chlorophenyl)methyl]-2-[[(1S)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9397735
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol
CID 59562837

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine (CID 142834095) is buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine is C=CC=C.CCn1cc(C/C=C(\C)Cl)c2cc(CNC(C)c3cccc4ccccc34)ccc21.
What is the InChIKey of buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is IQNFYBCCKLPDMF-NNTHFVATSA-N. The full InChI is InChI=1S/C27H29ClN2.C4H6/c1-4-30-18-23(14-12-19(2)28)26-16-21(13-15-27(26)30)17-29-20(3)24-11-7-9-22-8-5-6-10-25(22)24;1-3-4-2/h5-13,15-16,18,20,29H,4,14,17H2,1-3H3;3-4H,1-2H2/b19-12+;.
What are the key properties of buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine?
buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 471.09 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N-[[3-[(E)-3-chlorobut-2-enyl]-1-ethylindol-5-yl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 142834095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).