(NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine

C27H35ClN2OS — CID 15042058

IUPAC(NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine
SMILESCC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N/O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2OS/c1-18(2)20-10-13-23-22(14-20)25(32-26(3,4)5)24(15-27(6,7)17-29-31)30(23)16-19-8-11-21(28)12-9-19/h8-14,17-18,31H,15-16H2,1-7H3/b29-17+
InChIKeyZDQYPEKXSXAFLC-STBIYBPSSA-N
MW471.11 g/mol
LogP8.39
Rot. Bonds7

About (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine

(NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine (PubChem CID 15042058) has the molecular formula C27H35ClN2OS and a molecular weight of 471.11 g/mol. Its IUPAC name is (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine
PubChem CID15042058
Molecular FormulaC27H35ClN2OS
Molecular Weight471.11 g/mol
Exact Mass470.22
IUPAC Name(NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine
SMILESCC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N/O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2OS/c1-18(2)20-10-13-23-22(14-20)25(32-26(3,4)5)24(15-27(6,7)17-29-31)30(23)16-19-8-11-21(28)12-9-19/h8-14,17-18,31H,15-16H2,1-7H3/b29-17+
InChIKeyZDQYPEKXSXAFLC-STBIYBPSSA-N
XLogP8.39
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.11
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 3651377
CID 3651377
CID 4519262
CID 4519262
CID 105049
CID 105049
CID 44389574
CID 44389574
CID 44523409
CID 44523409
CID 162650831
CID 162650831
CID 15042063
CID 15042063
CID 17756950
CID 17756950
CID 9805982
CID 9805982
CID 9936354
CID 9936354
CID 15042078
CID 15042078
CID 127048484
CID 127048484

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine (CID 15042058) is (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine is CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)/C=N/O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine?
The InChIKey is ZDQYPEKXSXAFLC-STBIYBPSSA-N. The full InChI is InChI=1S/C27H35ClN2OS/c1-18(2)20-10-13-23-22(14-20)25(32-26(3,4)5)24(15-27(6,7)17-29-31)30(23)16-19-8-11-21(28)12-9-19/h8-14,17-18,31H,15-16H2,1-7H3/b29-17+.
What are the key properties of (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine?
(NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine has a molecular weight of 471.11 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropylidene]hydroxylamine is sourced from PubChem (CID 15042058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).