N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine

C42H43N5S — CID 44517570

IUPACN,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine
SMILESCN(C)C1(c2cccs2)CCC(c2[nH]c3ccccc3c2CCc2ccncc2)(c2[nH]c3ccccc3c2CCc2ccncc2)CC1
InChIInChI=1S/C42H43N5S/c1-47(2)42(38-12-7-29-48-38)23-21-41(22-24-42,39-34(15-13-30-17-25-43-26-18-30)32-8-3-5-10-36(32)45-39)40-35(16-14-31-19-27-44-28-20-31)33-9-4-6-11-37(33)46-40/h3-12,17-20,25-29,45-46H,13-16,21-24H2,1-2H3
InChIKeyIPOCNSUALLUPCK-UHFFFAOYSA-N
MW649.91 g/mol
LogP9.39
Rot. Bonds10

About N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine

N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine (PubChem CID 44517570) has the molecular formula C42H43N5S and a molecular weight of 649.91 g/mol. Its IUPAC name is N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine
PubChem CID44517570
Molecular FormulaC42H43N5S
Molecular Weight649.91 g/mol
Exact Mass649.32
IUPAC NameN,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine
SMILESCN(C)C1(c2cccs2)CCC(c2[nH]c3ccccc3c2CCc2ccncc2)(c2[nH]c3ccccc3c2CCc2ccncc2)CC1
InChIInChI=1S/C42H43N5S/c1-47(2)42(38-12-7-29-48-38)23-21-41(22-24-42,39-34(15-13-30-17-25-43-26-18-30)32-8-3-5-10-36(32)45-39)40-35(16-14-31-19-27-44-28-20-31)33-9-4-6-11-37(33)46-40/h3-12,17-20,25-29,45-46H,13-16,21-24H2,1-2H3
InChIKeyIPOCNSUALLUPCK-UHFFFAOYSA-N
XLogP9.39
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.91
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine?
The IUPAC name of N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine (CID 44517570) is N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine.
What is the SMILES notation for N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine?
The canonical SMILES for N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine is CN(C)C1(c2cccs2)CCC(c2[nH]c3ccccc3c2CCc2ccncc2)(c2[nH]c3ccccc3c2CCc2ccncc2)CC1.
What is the InChIKey of N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine?
The InChIKey is IPOCNSUALLUPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N5S/c1-47(2)42(38-12-7-29-48-38)23-21-41(22-24-42,39-34(15-13-30-17-25-43-26-18-30)32-8-3-5-10-36(32)45-39)40-35(16-14-31-19-27-44-28-20-31)33-9-4-6-11-37(33)46-40/h3-12,17-20,25-29,45-46H,13-16,21-24H2,1-2H3.
What are the key properties of N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine?
N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine has a molecular weight of 649.91 g/mol, XLogP of 9.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4,4-bis[3-(2-pyridin-4-ylethyl)-1H-indol-2-yl]-1-thiophen-2-ylcyclohexan-1-amine is sourced from PubChem (CID 44517570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).