1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

C31H28FN5S — CID 137115443

IUPAC1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
SMILESFc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C31H28FN5S/c32-30-11-10-29(38-30)23-6-3-7-26-24(23)14-28(35-26)31-25-13-21(8-9-27(25)36-37-31)22-12-20(17-34-18-22)16-33-15-19-4-1-2-5-19/h3,6-14,17-19,33,35H,1-2,4-5,15-16H2,(H,36,37)
InChIKeyDTNFODMHECMCBA-UHFFFAOYSA-N
MW521.67 g/mol
LogP7.92
Rot. Bonds7

About 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine

1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (PubChem CID 137115443) has the molecular formula C31H28FN5S and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.

Molecular Properties

Compound Name1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
PubChem CID137115443
Molecular FormulaC31H28FN5S
Molecular Weight521.67 g/mol
Exact Mass521.20
IUPAC Name1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
SMILESFc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)s1
InChIInChI=1S/C31H28FN5S/c32-30-11-10-29(38-30)23-6-3-7-26-24(23)14-28(35-26)31-25-13-21(8-9-27(25)36-37-31)22-12-20(17-34-18-22)16-33-15-19-4-1-2-5-19/h3,6-14,17-19,33,35H,1-2,4-5,15-16H2,(H,36,37)
InChIKeyDTNFODMHECMCBA-UHFFFAOYSA-N
XLogP7.92
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The IUPAC name of 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine (CID 137115443) is 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine.
What is the SMILES notation for 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The canonical SMILES for 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is Fc1ccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)s1.
What is the InChIKey of 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
The InChIKey is DTNFODMHECMCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5S/c32-30-11-10-29(38-30)23-6-3-7-26-24(23)14-28(35-26)31-25-13-21(8-9-27(25)36-37-31)22-12-20(17-34-18-22)16-33-15-19-4-1-2-5-19/h3,6-14,17-19,33,35H,1-2,4-5,15-16H2,(H,36,37).
What are the key properties of 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine?
1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine has a molecular weight of 521.67 g/mol, XLogP of 7.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 137115443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).