N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C35H28FN5O — CID 137115404

IUPACN-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C35H28FN5O/c1-42-28-14-25(13-27(36)16-28)29-8-5-9-32-30(29)17-34(39-32)35-31-15-24(10-11-33(31)40-41-35)26-12-23(20-38-21-26)19-37-18-22-6-3-2-4-7-22/h2-17,20-21,37,39H,18-19H2,1H3,(H,40,41)
InChIKeyZWCCTSSUERVUPS-UHFFFAOYSA-N
MW553.64 g/mol
LogP7.88
Rot. Bonds8

About N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137115404) has the molecular formula C35H28FN5O and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID137115404
Molecular FormulaC35H28FN5O
Molecular Weight553.64 g/mol
Exact Mass553.23
IUPAC NameN-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C35H28FN5O/c1-42-28-14-25(13-27(36)16-28)29-8-5-9-32-30(29)17-34(39-32)35-31-15-24(10-11-33(31)40-41-35)26-12-23(20-38-21-26)19-37-18-22-6-3-2-4-7-22/h2-17,20-21,37,39H,18-19H2,1H3,(H,40,41)
InChIKeyZWCCTSSUERVUPS-UHFFFAOYSA-N
XLogP7.88
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137115404) is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is ZWCCTSSUERVUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN5O/c1-42-28-14-25(13-27(36)16-28)29-8-5-9-32-30(29)17-34(39-32)35-31-15-24(10-11-33(31)40-41-35)26-12-23(20-38-21-26)19-37-18-22-6-3-2-4-7-22/h2-17,20-21,37,39H,18-19H2,1H3,(H,40,41).
What are the key properties of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 553.64 g/mol, XLogP of 7.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137115404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).