N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

C27H33N3S — CID 142529255

IUPACN-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESCc1cc(-c2ccc3c(c2NSc2ccc(C(C)C)c(CN(C)C)c2)CCC3)ccn1
InChIInChI=1S/C27H33N3S/c1-18(2)24-12-10-23(16-22(24)17-30(4)5)31-29-27-25-8-6-7-20(25)9-11-26(27)21-13-14-28-19(3)15-21/h9-16,18,29H,6-8,17H2,1-5H3
InChIKeyMZDFHSQWZFTSOO-UHFFFAOYSA-N
MW431.65 g/mol
LogP6.85
Rot. Bonds7

About N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine

N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (PubChem CID 142529255) has the molecular formula C27H33N3S and a molecular weight of 431.65 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
PubChem CID142529255
Molecular FormulaC27H33N3S
Molecular Weight431.65 g/mol
Exact Mass431.24
IUPAC NameN-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
SMILESCc1cc(-c2ccc3c(c2NSc2ccc(C(C)C)c(CN(C)C)c2)CCC3)ccn1
InChIInChI=1S/C27H33N3S/c1-18(2)24-12-10-23(16-22(24)17-30(4)5)31-29-27-25-8-6-7-20(25)9-11-26(27)21-13-14-28-19(3)15-21/h9-16,18,29H,6-8,17H2,1-5H3
InChIKeyMZDFHSQWZFTSOO-UHFFFAOYSA-N
XLogP6.85
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine (CID 142529255) is N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is Cc1cc(-c2ccc3c(c2NSc2ccc(C(C)C)c(CN(C)C)c2)CCC3)ccn1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
The InChIKey is MZDFHSQWZFTSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3S/c1-18(2)24-12-10-23(16-22(24)17-30(4)5)31-29-27-25-8-6-7-20(25)9-11-26(27)21-13-14-28-19(3)15-21/h9-16,18,29H,6-8,17H2,1-5H3.
What are the key properties of N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine?
N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine has a molecular weight of 431.65 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-propan-2-ylphenyl]sulfanyl-5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine is sourced from PubChem (CID 142529255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).