3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen

C31H33FN4O3 — CID 177170258

IUPAC3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen
SMILESCOc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12.[H][H]
InChIInChI=1S/C31H31FN4O3.H2/c1-19(2)22-16-23(21-7-5-6-8-27(21)38-3)24-17-25(34-30(24)29(22)32)31(37)36-13-11-35(12-14-36)26-15-20(18-33)9-10-28(26)39-4;/h5-10,15-17,19,34H,11-14H2,1-4H3;1H
InChIKeyOKPPSZIWKOOYEF-UHFFFAOYSA-N
MW528.63 g/mol
LogP6.19
Rot. Bonds6

About 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen

3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen (PubChem CID 177170258) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen.

Molecular Properties

Compound Name3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen
PubChem CID177170258
Molecular FormulaC31H33FN4O3
Molecular Weight528.63 g/mol
Exact Mass528.25
IUPAC Name3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen
SMILESCOc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12.[H][H]
InChIInChI=1S/C31H31FN4O3.H2/c1-19(2)22-16-23(21-7-5-6-8-27(21)38-3)24-17-25(34-30(24)29(22)32)31(37)36-13-11-35(12-14-36)26-15-20(18-33)9-10-28(26)39-4;/h5-10,15-17,19,34H,11-14H2,1-4H3;1H
InChIKeyOKPPSZIWKOOYEF-UHFFFAOYSA-N
XLogP6.19
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen?
The IUPAC name of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen (CID 177170258) is 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen.
What is the SMILES notation for 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen?
The canonical SMILES for 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen is COc1ccccc1-c1cc(C(C)C)c(F)c2[nH]c(C(=O)N3CCN(c4cc(C#N)ccc4OC)CC3)cc12.[H][H].
What is the InChIKey of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen?
The InChIKey is OKPPSZIWKOOYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3.H2/c1-19(2)22-16-23(21-7-5-6-8-27(21)38-3)24-17-25(34-30(24)29(22)32)31(37)36-13-11-35(12-14-36)26-15-20(18-33)9-10-28(26)39-4;/h5-10,15-17,19,34H,11-14H2,1-4H3;1H.
What are the key properties of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen?
3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen has a molecular weight of 528.63 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-propan-2-yl-1H-indole-2-carbonyl]piperazin-1-yl]-4-methoxybenzonitrile;molecular hydrogen is sourced from PubChem (CID 177170258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).