1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde

C24H32N6O — CID 54304132

IUPAC1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde
SMILESCC(C)Nc1cccnc1N1CCN(c2cc3ccc(CN(C)C)cc3[nH]2)C(C=O)C1
InChIInChI=1S/C24H32N6O/c1-17(2)26-21-6-5-9-25-24(21)29-10-11-30(20(15-29)16-31)23-13-19-8-7-18(14-28(3)4)12-22(19)27-23/h5-9,12-13,16-17,20,26-27H,10-11,14-15H2,1-4H3
InChIKeySGHLCEJMPASNAM-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.34
Rot. Bonds7

About 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde

1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde (PubChem CID 54304132) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde
PubChem CID54304132
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde
SMILESCC(C)Nc1cccnc1N1CCN(c2cc3ccc(CN(C)C)cc3[nH]2)C(C=O)C1
InChIInChI=1S/C24H32N6O/c1-17(2)26-21-6-5-9-25-24(21)29-10-11-30(20(15-29)16-31)23-13-19-8-7-18(14-28(3)4)12-22(19)27-23/h5-9,12-13,16-17,20,26-27H,10-11,14-15H2,1-4H3
InChIKeySGHLCEJMPASNAM-UHFFFAOYSA-N
XLogP3.34
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde (CID 54304132) is 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde is CC(C)Nc1cccnc1N1CCN(c2cc3ccc(CN(C)C)cc3[nH]2)C(C=O)C1.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
The InChIKey is SGHLCEJMPASNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-17(2)26-21-6-5-9-25-24(21)29-10-11-30(20(15-29)16-31)23-13-19-8-7-18(14-28(3)4)12-22(19)27-23/h5-9,12-13,16-17,20,26-27H,10-11,14-15H2,1-4H3.
What are the key properties of 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde?
1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde has a molecular weight of 420.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(dimethylamino)methyl]-1H-indol-2-yl]-4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 54304132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).