(Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one

C27H34N4O — CID 144921438

IUPAC(Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one
SMILESC/C=C\C(=C/CC)CC(=O)N1CCC(Cn2c(C)cc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C27H34N4O/c1-4-6-21(7-5-2)15-27(32)30-12-10-22(11-13-30)19-31-20(3)14-24-16-23(8-9-26(24)31)25-17-28-29-18-25/h4,6-9,14,16-18,22H,5,10-13,15,19H2,1-3H3,(H,28,29)/b6-4-,21-7+
InChIKeyLMQMHYQBJJBWCW-KINPLGJRSA-N
MW430.60 g/mol
LogP5.88
Rot. Bonds7

About (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one

(Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one (PubChem CID 144921438) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one
PubChem CID144921438
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name(Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one
SMILESC/C=C\C(=C/CC)CC(=O)N1CCC(Cn2c(C)cc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C27H34N4O/c1-4-6-21(7-5-2)15-27(32)30-12-10-22(11-13-30)19-31-20(3)14-24-16-23(8-9-26(24)31)25-17-28-29-18-25/h4,6-9,14,16-18,22H,5,10-13,15,19H2,1-3H3,(H,28,29)/b6-4-,21-7+
InChIKeyLMQMHYQBJJBWCW-KINPLGJRSA-N
XLogP5.88
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one?
The IUPAC name of (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one (CID 144921438) is (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one.
What is the SMILES notation for (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one?
The canonical SMILES for (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one is C/C=C\C(=C/CC)CC(=O)N1CCC(Cn2c(C)cc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one?
The InChIKey is LMQMHYQBJJBWCW-KINPLGJRSA-N. The full InChI is InChI=1S/C27H34N4O/c1-4-6-21(7-5-2)15-27(32)30-12-10-22(11-13-30)19-31-20(3)14-24-16-23(8-9-26(24)31)25-17-28-29-18-25/h4,6-9,14,16-18,22H,5,10-13,15,19H2,1-3H3,(H,28,29)/b6-4-,21-7+.
What are the key properties of (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one?
(Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one has a molecular weight of 430.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one is sourced from PubChem (CID 144921438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).