acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine

C35H51N3 — CID 142302471

IUPACacetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine
SMILESC#C.C=C/C(C)=C(\C=C(\C)C(C)CC)c1[nH]c2ccc(C3CCN(C/C(=C/C)NC)CC3)cc2c1C(C)C
InChIInChI=1S/C33H49N3.C2H2/c1-10-23(6)25(8)19-29(24(7)11-2)33-32(22(4)5)30-20-27(13-14-31(30)35-33)26-15-17-36(18-16-26)21-28(12-3)34-9;1-2/h11-14,19-20,22-23,26,34-35H,2,10,15-18,21H2,1,3-9H3;1-2H/b25-19-,28-12-,29-24+;
InChIKeyFEWGCCLAGWZASP-CZVIPCKASA-N
MW513.81 g/mol
LogP8.80
Rot. Bonds10

About acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine

acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine (PubChem CID 142302471) has the molecular formula C35H51N3 and a molecular weight of 513.81 g/mol. Its IUPAC name is acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine.

Molecular Properties

Compound Nameacetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine
PubChem CID142302471
Molecular FormulaC35H51N3
Molecular Weight513.81 g/mol
Exact Mass513.41
IUPAC Nameacetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine
SMILESC#C.C=C/C(C)=C(\C=C(\C)C(C)CC)c1[nH]c2ccc(C3CCN(C/C(=C/C)NC)CC3)cc2c1C(C)C
InChIInChI=1S/C33H49N3.C2H2/c1-10-23(6)25(8)19-29(24(7)11-2)33-32(22(4)5)30-20-27(13-14-31(30)35-33)26-15-17-36(18-16-26)21-28(12-3)34-9;1-2/h11-14,19-20,22-23,26,34-35H,2,10,15-18,21H2,1,3-9H3;1-2H/b25-19-,28-12-,29-24+;
InChIKeyFEWGCCLAGWZASP-CZVIPCKASA-N
XLogP8.80
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine with MolForge

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Related Compounds

N,N-dimethyl-2-[4-[3-propan-2-yl-2-[(3E,5Z)-2,3,6,7-tetramethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]acetamide
CID 142302384
1-[4-[2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 142302558
acetylene;5-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[(4E)-2-methylhepta-2,4-dien-4-yl]-3-propan-2-yl-1H-indole
CID 142302336
2-[(3E,5Z)-6,7-dimethylnona-1,3,5-trien-4-yl]-3-ethyl-5-(1-methylpiperidin-4-yl)-1H-indole
CID 142302612
5-[1-(cyclopentylmethyl)piperidin-4-yl]-2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indole
CID 142302432
2-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-(1-methylpiperidin-4-yl)-3-propan-2-yl-1H-indole
CID 134343762
2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide
CID 145432088
2-(dimethylamino)-1-[4-[2-[(3E,5E,7R)-6-methoxy-7-methylnona-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 134343693
1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(2E,4E)-6-imino-5-methoxyocta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]ethanone
CID 145432116
N'-methyl-N-[(4Z,6E)-6-[5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]-3-propan-2-yl-1H-indol-2-yl]octa-4,6-dien-3-ylidene]ethanimidamide
CID 145432316
4-(cyclohexa-1,5-dien-1-ylmethyl)-2-[[4-[2-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]methyl]morpholine
CID 142302316
2-[4-[3-[(3E,5E,6E)-5-but-3-en-2-ylidene-7-cyclopropyl-2,8-dimethyl-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-1-cyclobutylidene-N-methylethanamine
CID 134343705

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine?
The IUPAC name of acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine (CID 142302471) is acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine.
What is the SMILES notation for acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine?
The canonical SMILES for acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine is C#C.C=C/C(C)=C(\C=C(\C)C(C)CC)c1[nH]c2ccc(C3CCN(C/C(=C/C)NC)CC3)cc2c1C(C)C.
What is the InChIKey of acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine?
The InChIKey is FEWGCCLAGWZASP-CZVIPCKASA-N. The full InChI is InChI=1S/C33H49N3.C2H2/c1-10-23(6)25(8)19-29(24(7)11-2)33-32(22(4)5)30-20-27(13-14-31(30)35-33)26-15-17-36(18-16-26)21-28(12-3)34-9;1-2/h11-14,19-20,22-23,26,34-35H,2,10,15-18,21H2,1,3-9H3;1-2H/b25-19-,28-12-,29-24+;.
What are the key properties of acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine?
acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine has a molecular weight of 513.81 g/mol, XLogP of 8.80, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z)-N-methyl-1-[4-[3-propan-2-yl-2-[(3E,5Z)-3,6,7-trimethylnona-1,3,5-trien-4-yl]-1H-indol-5-yl]piperidin-1-yl]but-2-en-2-amine is sourced from PubChem (CID 142302471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).