N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane

C32H40N4 — CID 142619496

IUPACN-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane
SMILESC#Cc1cncc(C2=CN(/C(=C\C)C(C)CC)C(=C)C(NCCC3=CNC4C=CC=CC34)=C2)c1.CC
InChIInChI=1S/C30H34N4.C2H6/c1-6-21(4)30(8-3)34-20-26(25-15-23(7-2)17-31-18-25)16-29(22(34)5)32-14-13-24-19-33-28-12-10-9-11-27(24)28;1-2/h2,8-12,15-21,27-28,32-33H,5-6,13-14H2,1,3-4H3;1-2H3/b30-8-;
InChIKeyMRJOQUZSFPAQCU-IEOBUTJISA-N
MW480.70 g/mol
LogP6.67
Rot. Bonds8

About N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane

N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane (PubChem CID 142619496) has the molecular formula C32H40N4 and a molecular weight of 480.70 g/mol. Its IUPAC name is N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane.

Molecular Properties

Compound NameN-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane
PubChem CID142619496
Molecular FormulaC32H40N4
Molecular Weight480.70 g/mol
Exact Mass480.33
IUPAC NameN-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane
SMILESC#Cc1cncc(C2=CN(/C(=C\C)C(C)CC)C(=C)C(NCCC3=CNC4C=CC=CC34)=C2)c1.CC
InChIInChI=1S/C30H34N4.C2H6/c1-6-21(4)30(8-3)34-20-26(25-15-23(7-2)17-31-18-25)16-29(22(34)5)32-14-13-24-19-33-28-12-10-9-11-27(24)28;1-2/h2,8-12,15-21,27-28,32-33H,5-6,13-14H2,1,3-4H3;1-2H3/b30-8-;
InChIKeyMRJOQUZSFPAQCU-IEOBUTJISA-N
XLogP6.67
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane?
The IUPAC name of N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane (CID 142619496) is N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane.
What is the SMILES notation for N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane?
The canonical SMILES for N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane is C#Cc1cncc(C2=CN(/C(=C\C)C(C)CC)C(=C)C(NCCC3=CNC4C=CC=CC34)=C2)c1.CC.
What is the InChIKey of N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane?
The InChIKey is MRJOQUZSFPAQCU-IEOBUTJISA-N. The full InChI is InChI=1S/C30H34N4.C2H6/c1-6-21(4)30(8-3)34-20-26(25-15-23(7-2)17-31-18-25)16-29(22(34)5)32-14-13-24-19-33-28-12-10-9-11-27(24)28;1-2/h2,8-12,15-21,27-28,32-33H,5-6,13-14H2,1,3-4H3;1-2H3/b30-8-;.
What are the key properties of N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane?
N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane has a molecular weight of 480.70 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-5-(5-ethynyl-3-pyridinyl)-1-[(Z)-4-methylhex-2-en-3-yl]-2-methylidenepyridin-3-amine;ethane is sourced from PubChem (CID 142619496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).